Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 645.0 BDBM50314649

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))	BDBM50314649 (3-amino-N-(2-chloro-5-((N-methylacetamido)methyl)b...) Show SMILES CN(Cc1ccc(Cl)c(CN(C2CC2)C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)c1)C(C)=O Show InChI InChI=1S/C34H40Cl3N3O3/c1-22-15-31(36)33(32(37)16-22)43-14-4-5-24-6-8-25(9-7-24)17-27(19-38)34(42)40(29-11-12-29)21-28-18-26(10-13-30(28)35)20-39(3)23(2)41/h6-10,13,15-16,18,27,29H,4-5,11-12,14,17,19-21,38H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.4	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant renin in PBS buffer at pH 7.4				Bioorg Med Chem Lett 20: 2204-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.036 BindingDB Entry DOI: 10.7270/Q2W37WGD
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50314649 (3-amino-N-(2-chloro-5-((N-methylacetamido)methyl)b...) Show SMILES CN(Cc1ccc(Cl)c(CN(C2CC2)C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)c1)C(C)=O Show InChI InChI=1S/C34H40Cl3N3O3/c1-22-15-31(36)33(32(37)16-22)43-14-4-5-24-6-8-25(9-7-24)17-27(19-38)34(42)40(29-11-12-29)21-28-18-26(10-13-30(28)35)20-39(3)23(2)41/h6-10,13,15-16,18,27,29H,4-5,11-12,14,17,19-21,38H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant renin in human citrated-plasma				Bioorg Med Chem Lett 20: 2204-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.036 BindingDB Entry DOI: 10.7270/Q2W37WGD
					More data for this Ligand-Target Pair