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BDBM50138946 1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenoxy)-phenyl]-1,6-dihydro-[1,3,5]triazine-2,4-diamine::1-(3-chlorophenyl)-6-(3-(3-(trifluoromethyl)phenoxy)phenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine::CHEMBL348151

SMILES: NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=NQOAVWUDLYOSJF-UHFFFAOYSA-N

Data: 5 KI  6 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 11 hits for monomerid = 50138946   
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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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2n/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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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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 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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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4.80n/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 (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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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6.5n/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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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n/an/a 180n/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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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n/an/a 2.80E+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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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PC sid
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n/an/a 3.20E+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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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n/an/a 3.20E+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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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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 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))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 |c:6,t:1|
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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n/an/a 2.80E+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