BDBM17942 (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxo-9-(1,2,3,4-tetrahydroquinolin-1-yl)nonanamide::Renin nonpeptide inhibitor, 2

SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc12

InChI Key: InChIKey=BVJOWZFWZASPEA-CBQOVEMMSA-N

Data: 2 IC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 17942   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Pepsin A (Porcine)	BDBM17942 ((2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimeth...) Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc12 |r| Show InChI InChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	2.0	37
Novartis Pharmaceuticals					Assay Description In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...				Chem Biol 7: 493-504 (2000) Article DOI: 10.1016/S1074-5521(00)00134-4 BindingDB Entry DOI: 10.7270/Q2V40SGJ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17942 ((2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimeth...) Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc12 |r| Show InChI InChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	7.2	37
Novartis Pharmaceuticals					Assay Description In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...				Chem Biol 7: 493-504 (2000) Article DOI: 10.1016/S1074-5521(00)00134-4 BindingDB Entry DOI: 10.7270/Q2V40SGJ
					More data for this Ligand-Target Pair				3D Structure (docked)