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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1' and Ligand = 'BDBM50138965'   
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))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
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))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
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 (A16V+S108T 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))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
23.6n/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))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
132n/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))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
239n/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