Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50045682'   

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))	BDBM50045682 (2-[4-(4-Amino-piperidin-1-yl)-2-benzyl-4-oxo-butyr...) Show SMILES CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst AG Curated by ChEMBL					Assay Description In vitro inhibition of purified human kidney renin				J Med Chem 36: 2788-800 (1993) BindingDB Entry DOI: 10.7270/Q24J0D61
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50045682 (2-[4-(4-Amino-piperidin-1-yl)-2-benzyl-4-oxo-butyr...) Show SMILES CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst AG Curated by ChEMBL					Assay Description Selectivity against sheep plasma renin				J Med Chem 36: 2788-800 (1993) BindingDB Entry DOI: 10.7270/Q24J0D61
					More data for this Ligand-Target Pair