null

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

InChI Key: InChIKey=NQOAVWUDLYOSJF-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50138946   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138946 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/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