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BDBM50058401 2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl]-6-ethylpyrimidine::2,4-Diamino-5-{3-[3-[2-(acetyloxy) ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl}-6-ethylpyrimidine::2-benzyl[2-chloro-5-(2,4-diamino-6-ethyl-5-pyrimidinyl)phenylazo]aminoethyl acetate::2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate::ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER::CHEMBL55764

SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1

InChI Key: InChIKey=QKBISNUGIKKCIM-QVIHXGFCSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 50058401   
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)


(Pneumocystis carinii)
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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Article
PubMed
n/an/a 170n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


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


(Rattus norvegicus (rat))
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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PubMed
n/an/a 1.94E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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PubMed
n/an/a 690n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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n/an/a 170n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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Article
PubMed
n/an/a 1.94E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase DHFR in rat liver


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 690n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair