Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50023094'   

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
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of hog kidney renin at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human plasma renin at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50023094 (Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration				J Med Chem 30: 1853-7 (1987) BindingDB Entry DOI: 10.7270/Q2C24VDZ
					More data for this Ligand-Target Pair