Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 826.0 BDBM50006428

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))	BDBM50006428 (CHEMBL68464 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)NCCN1CCOCC1 Show InChI InChI=1S/C39H59N11O7S/c1-39(2,3)57-38(55)45-31(21-28-12-8-5-9-13-28)35(53)44-32(22-29-23-40-26-42-29)36(54)43-30(20-27-10-6-4-7-11-27)33(51)25-58-37-46-47-48-50(37)24-34(52)41-14-15-49-16-18-56-19-17-49/h5,8-9,12-13,23,26-27,30-33,51H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,40,42)(H,41,52)(H,43,54)(H,44,53)(H,45,55)/t30-,31-,32-,33-/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	314	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description The compound was tested in vitro for inhibition of human plasma renin.				J Med Chem 35: 2103-12 (1992) BindingDB Entry DOI: 10.7270/Q2QC02FK
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