Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50072740'   

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
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin				Bioorg Med Chem 16: 1562-95 (2008) Article DOI: 10.1016/j.bmc.2007.11.015 BindingDB Entry DOI: 10.7270/Q21J9BNH
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin				Bioorg Med Chem 16: 1562-95 (2008) Article DOI: 10.1016/j.bmc.2007.11.015 BindingDB Entry DOI: 10.7270/Q21J9BNH
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair