null

SMILES: CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1

InChI Key: InChIKey=KNQLUUYDCOXNAX-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50138951   

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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	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 (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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	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 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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.30	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+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 (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))	BDBM50138951 (1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...) Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:12,15| Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+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