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BDBM50110767 4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-butyric acid methyl ester::CHEMBL21494

SMILES: COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1

InChI Key: InChIKey=NKROAACUFYYULW-UHFFFAOYSA-N

Data: 7 KI  1 IC50

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 8 hits for monomerid = 50110767   
Target/Host
(Institution)
LigandTarget/Host
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-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.5n/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.


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.5n/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)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.770n/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


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.70n/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)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80n/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


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.70n/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


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.80n/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)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.63E+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)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair