Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'Nitroreductase NfsA'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057441 (2-[Bis-(2-iodo-ethyl)-amino]-3,5-dinitro-benzamide...) Show SMILES NC(=O)c1cc(cc(c1N(CCI)CCI)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12I2N4O5/c12-1-3-15(4-2-13)10-8(11(14)18)5-7(16(19)20)6-9(10)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057437 (2-[Bis-(2-bromo-ethyl)-amino]-3,5-dinitro-benzamid...) Show SMILES NC(=O)c1cc(cc(c1N(CCBr)CCBr)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Br2N4O5/c12-1-3-15(4-2-13)10-8(11(14)18)5-7(16(19)20)6-9(10)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50039130 (5-(bis(2-iodoethyl)amino)-2,4-dinitrobenzamide | 5...) Show SMILES NC(=O)c1cc(N(CCI)CCI)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12I2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50039133 (5-(bis(2-bromoethyl)amino)-2,4-dinitrobenzamide | ...) Show SMILES NC(=O)c1cc(N(CCBr)CCBr)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Br2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50004681 (5-aziridin-1-yl-2,4-dinitro-benzamide | 5-aziridin...) Show SMILES NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	890	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057444 (5-(bis(2-iodoethyl)amino)-N-(2,3-dihydroxypropyl)-...) Show SMILES OCC(O)CNC(=O)c1cc(N(CCI)CCI)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C14H18I2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,9,21-22H,1-4,7-8H2,(H,17,23)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057438 (5-[(2-Chloro-ethyl)-(2-methanesulfonyl-ethyl)-amin...) Show SMILES CS(=O)(=O)CCN(CCCl)c1cc(C(N)=O)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C12H15ClN4O7S/c1-25(23,24)5-4-15(3-2-13)10-6-8(12(14)18)9(16(19)20)7-11(10)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD 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
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057440 (2-[Bis-(2-iodo-ethyl)-amino]-N-(2,3-dihydroxy-prop...) Show SMILES OCC(O)CNC(=O)c1cc(cc(c1N(CCI)CCI)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C14H18I2N4O7/c15-1-3-18(4-2-16)13-11(14(23)17-7-10(22)8-21)5-9(19(24)25)6-12(13)20(26)27/h5-6,10,21-22H,1-4,7-8H2,(H,17,23)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD 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
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50051698 (2-[Bis-(2-chloro-ethyl)-amino]-3,5-dinitro-benzami...) Show SMILES NC(=O)c1cc(cc(c1N(CCCl)CCCl)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)10-8(11(14)18)5-7(16(19)20)6-9(10)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057443 (5-[Bis-(2-methanesulfonyl-ethyl)-amino]-2,4-dinitr...) Show SMILES CS(=O)(=O)CCN(CCS(C)(=O)=O)c1cc(C(N)=O)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C13H18N4O9S2/c1-27(23,24)5-3-15(4-6-28(2,25)26)11-7-9(13(14)18)10(16(19)20)8-12(11)17(21)22/h7-8H,3-6H2,1-2H3,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50051697 (2-[Bis-(2-chloro-ethyl)-amino]-N-(2,3-dihydroxy-pr...) Show SMILES OCC(O)CNC(=O)c1cc(cc(c1N(CCCl)CCCl)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C14H18Cl2N4O7/c15-1-3-18(4-2-16)13-11(14(23)17-7-10(22)8-21)5-9(19(24)25)6-12(13)20(26)27/h5-6,10,21-22H,1-4,7-8H2,(H,17,23)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50004694 (5-(bis(2-chloroethyl)amino)-2,4-dinitrobenzamide |...) Show SMILES NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057442 (5-(bis(2-chloroethyl)amino)-4-(methylsulfonyl)-2-n...) Show SMILES CS(=O)(=O)c1cc(c(cc1N(CCCl)CCCl)C(N)=O)[N+]([O-])=O Show InChI InChI=1S/C12H15Cl2N3O5S/c1-23(21,22)11-7-9(17(19)20)8(12(15)18)6-10(11)16(4-2-13)5-3-14/h6-7H,2-5H2,1H3,(H2,15,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50039125 (5-(bis(2-chloroethyl)amino)-N-(2,3-dihydroxypropyl...) Show SMILES OCC(O)CNC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C14H18Cl2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,9,21-22H,1-4,7-8H2,(H,17,23)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50057439 (Bis-(2-chloro-ethyl)-(5-nitro-thiazol-2-yl)-amine ...) Show SMILES [O-][N+](=O)c1cnc(s1)N(CCCl)CCCl Show InChI InChI=1S/C7H9Cl2N3O2S/c8-1-3-11(4-2-9)7-10-5-6(15-7)12(13)14/h5H,1-4H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.07E+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50051701 (3-[Bis-(2-chloro-ethyl)-amino]-N-(2-dimethylamino-...) Show SMILES CN(C)CCNC(=O)c1c(ccc(N(CCCl)CCCl)c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C15H21Cl2N5O5/c1-19(2)10-7-18-15(23)13-11(21(24)25)3-4-12(14(13)22(26)27)20(8-5-16)9-6-17/h3-4H,5-10H2,1-2H3,(H,18,23)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.95E+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair
Nitroreductase NfsA (Escherichia coli O157:H7)	BDBM50051707 (3-[Bis-(2-chloro-ethyl)-amino]-2,6-dinitro-benzami...) Show SMILES NC(=O)c1c(ccc(N(CCCl)CCCl)c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Cl2N4O5/c12-3-5-15(6-4-13)8-2-1-7(16(19)20)9(11(14)18)10(8)17(21)22/h1-2H,3-6H2,(H2,14,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Cytotoxicity in T79-A3 (NR-positive) cell lines				J Med Chem 40: 1270-5 (1997) Article DOI: 10.1021/jm960794l BindingDB Entry DOI: 10.7270/Q26Q1WCS
					More data for this Ligand-Target Pair