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PDB code 1J3J

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 28 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.190n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for plasmodium falciparum dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (278/280 > 99%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (263/286 = 92%)
(Plasmodium vivax (malaria parasite P. vivax))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.210 -55.2 180n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.600n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.40n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.5n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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2n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant S108 N plasmodium falciparum i dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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3.60n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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6n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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9.80 -45.7 3.09E+4n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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28.6n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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53.9n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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67.1n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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72n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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112n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S

  (278/280 > 99%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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283 -37.4>1.00E+5n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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380n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with triple (C59R + S108N + I164L) mutations


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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385n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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860n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 80n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 80n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
In vitro anti-plasmodial activity against Plasmodium falciparum with wild type dihydrofolate reductase (TM4/8.2).


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 3.09E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 4.17E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
In vitro anti-plasmodial activity against Plasmodium falciparum with mutant C59R+S108N+I164L (Csl-2) dihydrofolate reductase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 7.35E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
In vitro anti-plasmodial activity against Plasmodium falciparum with mutant N51I+C59R+S108N (W2) dihydrofolate reductase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
In vitro anti-plasmodial activity against Plasmodium falciparum with mutant CN51I+C59R+S108N+I164L (V1/S) dihydrofolate reductase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 28 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (263/286 = 92%)
(Plasmodium vivax (malaria parasite P. vivax))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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0.0300 -60.1 1.82E+3n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (263/286 = 92%)
(Plasmodium vivax (malaria parasite P. vivax))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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0.780 -52.0 1.95E+3n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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2n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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2n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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2.30n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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2.30n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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2.30n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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2.40n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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2.40n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (263/286 = 92%)
(Plasmodium vivax (malaria parasite P. vivax))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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PubMed
3.42 -48.3 1.52E+3n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)

  (263/286 = 92%)
(Plasmodium vivax (malaria parasite P. vivax))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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4.18 -47.8 1.13E+4n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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4.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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8.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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10.9n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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10.9n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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25n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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25.6n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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32n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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36.7n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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104n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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142n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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369n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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556n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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n/an/a 3.30E+3n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18774
PNG
(5-(4-chlorophenyl)pyrimidine-2,4-diamine | CHEMBL2...)
Show SMILES Nc1ncc(c(N)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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n/an/a 2.62E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18789
PNG
(6-methyl-5-phenylpyrimidine-2,4-diamine | CHEMBL21...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
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n/an/a 3.08E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1

  (280/280 = 100%)
(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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n/an/a 6.01E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output