Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 547.1 BDBM50305444

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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))	BDBM50305444 ((R)-3-((S)-1-(3-chlorophenyl)-4-(cyclopropanecarbo...) Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCNC(=O)C1CC1)c1cccc(Cl)c1 |r| Show InChI InChI=1S/C30H47ClN4O3/c1-32-20-27(18-22-8-3-2-4-9-22)34-29(37)35-17-6-11-25(21-35)30(38,24-10-5-12-26(31)19-24)15-7-16-33-28(36)23-13-14-23/h5,10,12,19,22-23,25,27,32,38H,2-4,6-9,11,13-18,20-21H2,1H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of trypsin-activated human recombinant renin				Bioorg Med Chem Lett 20: 694-9 (2010) Article DOI: 10.1016/j.bmcl.2009.11.066 BindingDB Entry DOI: 10.7270/Q24Q7V20
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50305444 ((R)-3-((S)-1-(3-chlorophenyl)-4-(cyclopropanecarbo...) Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCNC(=O)C1CC1)c1cccc(Cl)c1 |r| Show InChI InChI=1S/C30H47ClN4O3/c1-32-20-27(18-22-8-3-2-4-9-22)34-29(37)35-17-6-11-25(21-35)30(38,24-10-5-12-26(31)19-24)15-7-16-33-28(36)23-13-14-23/h5,10,12,19,22-23,25,27,32,38H,2-4,6-9,11,13-18,20-21H2,1H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma				Bioorg Med Chem Lett 20: 694-9 (2010) Article DOI: 10.1016/j.bmcl.2009.11.066 BindingDB Entry DOI: 10.7270/Q24Q7V20
					More data for this Ligand-Target Pair				3D Structure (docked)