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BDBM50041176 2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL278515

SMILES: CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=WXINNGCGSCFUCR-UHFFFAOYNA-N

Data: 12 IC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50041176   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Toxoplasma gondii


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against L. casei AICAR formyltransferase


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 220n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in recombinant human


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 35n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Pneumocystis carinii


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound in glycinamide ribonucleotide formyltransferase (GARFT) L. casei


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in human


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 430n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in rat liver


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 35n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of P. carinii dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 430n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase of rat liver


J Med Chem 41: 1409-16 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of T. gondii Dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50041176
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)
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n/an/a 220n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)

More data for this
Ligand-Target Pair