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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1' and Ligand = 'BDBM50138961'   
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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
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PubMed
0.600n/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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
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PC sid
UniChem
Article
PubMed
1n/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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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PC sid
UniChem
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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 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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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CHEMBL
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PC sid
UniChem
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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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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PC sid
UniChem
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PubMed
4.70n/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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/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 A16V+S108T (T9/94RC17) 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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
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PubMed
n/an/a 3.10E+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 mutant C59R+S108N (K1CB1) 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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90E+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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90E+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))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |c:6,t:1|
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
PDB
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UniProtKB/SwissProt

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PubMed
n/an/a 5.50E+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 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