Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 681.9 BDBM50022877

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

Found 1 hit 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))	BDBM50022877 (1N-[1-[1-(1-adamantylmethyl)-2-hydroxy-3-isopropyl...) Show SMILES CC(C)SC[C@H](O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |TLB:16:15:18:11.10.12,16:11:18:15.17.14,THB:14:13:10:15.17.16,14:15:10:13.18.12| Show InChI InChI=1S/C37H55N5O5S/c1-23(2)48-21-32(43)31(19-37-16-25-11-26(17-37)13-27(12-25)18-37)41-34(45)30(15-28-20-38-22-39-28)40-33(44)29(14-24-9-7-6-8-10-24)42-35(46)47-36(3,4)5/h6-10,20,22-23,25-27,29-32,43H,11-19,21H2,1-5H3,(H,38,39)(H,40,44)(H,41,45)(H,42,46)/t25?,26?,27?,29-,30-,31-,32-,37?/m0/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	2.50E+3	n/a	n/a	n/a	n/a	6.0	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human renal renin at pH 6				J Med Chem 31: 532-9 (1988) BindingDB Entry DOI: 10.7270/Q2NK3D1X
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