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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1' and Ligand = 'BDBM50138960'   
Target/Host
(Institution)
LigandTarget/Host
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


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.800n/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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.800n/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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.60n/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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+3n/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.


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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/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.


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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10E+3n/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).


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))
BDBM50138960
PNG
(3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.50E+3n/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.


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