Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50027884   

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
Thermolysin (Bacillus thermoproteolyticus)	BDBM32203 (8-quinolinol | CHEMBL310555 | US10005735, Table 1....) Show SMILES Oc1cccc2cccnc12 Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.14E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274867 (CHEMBL464535 | N-(2,5-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1ccc(C)c(NC(=O)c2cccc(c2O)[N+]([O-])=O)c1 Show InChI InChI=1S/C15H14N2O4/c1-9-6-7-10(2)12(8-9)16-15(19)11-4-3-5-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.45E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274870 (2-hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitrobenzam...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11N3O6/c1-8-5-6-10(12(7-8)17(22)23)15-14(19)9-3-2-4-11(13(9)18)16(20)21/h2-7,18H,1H3,(H,15,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.06E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274868 (CHEMBL464807 | N-(2-ethylphenyl)-2-hydroxy-3-nitro...) Show SMILES CCc1ccccc1NC(=O)c1cccc(c1O)[N+]([O-])=O Show InChI InChI=1S/C15H14N2O4/c1-2-10-6-3-4-8-12(10)16-15(19)11-7-5-9-13(14(11)18)17(20)21/h3-9,18H,2H2,1H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.95E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275170 (5-bromo-N-(4-bromophenyl)-2-hydroxy-3-nitro-benzam...) Show SMILES Oc1c(cc(Br)cc1[N+]([O-])=O)C(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C13H8Br2N2O4/c14-7-1-3-9(4-2-7)16-13(19)10-5-8(15)6-11(12(10)18)17(20)21/h1-6,18H,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	4.81E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275167 (CHEMBL458114 | N-(5-chloro-2-methoxyphenyl)-2-hydr...) Show SMILES COc1ccc(Cl)cc1NC(=O)c1cccc(c1O)[N+]([O-])=O Show InChI InChI=1S/C14H11ClN2O5/c1-22-12-6-5-8(15)7-10(12)16-14(19)9-3-2-4-11(13(9)18)17(20)21/h2-7,18H,1H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.14E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275171 (5,9-Dimethyl-deca-2,4,8-trienoic acid ethyl ester ...) Show SMILES [#6]-[#6]-[#8]-[#6](=O)\[#6]=[#6]\[#6]=[#6](\[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C14H22O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10-	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	9.16E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275168 (CHEMBL458830 | N-(2,4-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c(C)c1 Show InChI InChI=1S/C15H14N2O4/c1-9-6-7-12(10(2)8-9)16-15(19)11-4-3-5-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.61E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275143 (CHEMBL458112 | N-(2,3-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1cccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c1C Show InChI InChI=1S/C15H14N2O4/c1-9-5-3-7-12(10(9)2)16-15(19)11-6-4-8-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.94E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275169 (CHEMBL449413 | N-(2-chloro-4-nitrophenyl)-2-hydrox...) Show SMILES Oc1c(cccc1[N+]([O-])=O)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O Show InChI InChI=1S/C13H8ClN3O6/c14-9-6-7(16(20)21)4-5-10(9)15-13(19)8-2-1-3-11(12(8)18)17(22)23/h1-6,18H,(H,15,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.97E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50292712 (1beta-D-arabinofuranosyl-N4-lauroylcytosine | CHEM...) Show SMILES CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C21H35N3O6/c1-2-3-4-5-6-7-8-9-10-11-17(26)22-16-12-13-24(21(29)23-16)20-19(28)18(27)15(14-25)30-20/h12-13,15,18-20,25,27-28H,2-11,14H2,1H3,(H,22,23,26,29)/t15-,18-,19+,20-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274869 (CHEMBL464808 | N-(2-chloro-6-methylphenyl)-2-hydro...) Show SMILES Cc1cccc(Cl)c1NC(=O)c1cccc(c1O)[N+]([O-])=O Show InChI InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,18H,1H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM32203 (8-quinolinol | CHEMBL310555 | US10005735, Table 1....) Show SMILES Oc1cccc2cccnc12 Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274867 (CHEMBL464535 | N-(2,5-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1ccc(C)c(NC(=O)c2cccc(c2O)[N+]([O-])=O)c1 Show InChI InChI=1S/C15H14N2O4/c1-9-6-7-10(2)12(8-9)16-15(19)11-4-3-5-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.45E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274870 (2-hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitrobenzam...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11N3O6/c1-8-5-6-10(12(7-8)17(22)23)15-14(19)9-3-2-4-11(13(9)18)16(20)21/h2-7,18H,1H3,(H,15,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.06E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50274868 (CHEMBL464807 | N-(2-ethylphenyl)-2-hydroxy-3-nitro...) Show SMILES CCc1ccccc1NC(=O)c1cccc(c1O)[N+]([O-])=O Show InChI InChI=1S/C15H14N2O4/c1-2-10-6-3-4-8-12(10)16-15(19)11-7-5-9-13(14(11)18)17(20)21/h3-9,18H,2H2,1H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.95E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275170 (5-bromo-N-(4-bromophenyl)-2-hydroxy-3-nitro-benzam...) Show SMILES Oc1c(cc(Br)cc1[N+]([O-])=O)C(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C13H8Br2N2O4/c14-7-1-3-9(4-2-7)16-13(19)10-5-8(15)6-11(12(10)18)17(20)21/h1-6,18H,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.81E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275167 (CHEMBL458114 | N-(5-chloro-2-methoxyphenyl)-2-hydr...) Show SMILES COc1ccc(Cl)cc1NC(=O)c1cccc(c1O)[N+]([O-])=O Show InChI InChI=1S/C14H11ClN2O5/c1-22-12-6-5-8(15)7-10(12)16-14(19)9-3-2-4-11(13(9)18)17(20)21/h2-7,18H,1H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.14E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275171 (5,9-Dimethyl-deca-2,4,8-trienoic acid ethyl ester ...) Show SMILES [#6]-[#6]-[#8]-[#6](=O)\[#6]=[#6]\[#6]=[#6](\[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C14H22O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10-	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.16E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275168 (CHEMBL458830 | N-(2,4-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c(C)c1 Show InChI InChI=1S/C15H14N2O4/c1-9-6-7-12(10(2)8-9)16-15(19)11-4-3-5-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.61E+8	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275143 (CHEMBL458112 | N-(2,3-dimethylphenyl)-2-hydroxy-3-...) Show SMILES Cc1cccc(NC(=O)c2cccc(c2O)[N+]([O-])=O)c1C Show InChI InChI=1S/C15H14N2O4/c1-9-5-3-7-12(10(9)2)16-15(19)11-6-4-8-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.94E+8	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50275169 (CHEMBL449413 | N-(2-chloro-4-nitrophenyl)-2-hydrox...) Show SMILES Oc1c(cccc1[N+]([O-])=O)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O Show InChI InChI=1S/C13H8ClN3O6/c14-9-6-7(16(20)21)4-5-10(9)15-13(19)8-2-1-3-11(12(8)18)17(22)23/h1-6,18H,(H,15,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.97E+8	n/a	n/a	n/a	n/a	n/a	n/a
University of Tromsø Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				J Med Chem 52: 48-61 (2009) Article DOI: 10.1021/jm8008019 BindingDB Entry DOI: 10.7270/Q28P60BR
					More data for this Ligand-Target Pair