BDBM18029 (6R)-6-({[1-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperazin-2-one::CHEMBL372416::Ketopiperazine-based inhibitor, 9

SMILES: COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCCO)c3c2)CNCC1=O

InChI Key: InChIKey=HEFYJBZEIVFECQ-GDLZYMKVSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match 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 = 18029   

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
Renin (Homo sapiens (Human))	BDBM18029 ((6R)-6-({[1-(3-hydroxypropyl)-1,2,3,4-tetrahydroqu...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCCO)c3c2)CNCC1=O |r| Show InChI InChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Concentration required to inhibit renin activity by 50%				Bioorg Med Chem Lett 15: 2371-4 (2005) Article DOI: 10.1016/j.bmcl.2005.02.085 BindingDB Entry DOI: 10.7270/Q2PV6JW0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18029 ((6R)-6-({[1-(3-hydroxypropyl)-1,2,3,4-tetrahydroqu...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCCO)c3c2)CNCC1=O |r| Show InChI InChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (crystal)