null

SMILES: NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1

InChI Key: InChIKey=XUIBIPYYOOBIOH-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50138950   

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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.5	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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	85.5	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 (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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	121	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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	151	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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+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 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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	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 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))	BDBM50138950 (6-(3-(4-chlorophenoxy)phenyl)-1-(4-chlorophenyl)-1...) Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccc(Cl)cc2)c1 |c:6,t:1| Show InChI InChI=1S/C21H17Cl2N5O/c22-14-4-8-16(9-5-14)28-19(26-20(24)27-21(28)25)13-2-1-3-18(12-13)29-17-10-6-15(23)7-11-17/h1-12,19H,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	420	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