BDBM50127359 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(4-cyano-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL289512

SMILES: O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc(cc1)C#N)Nc1ccccc1

InChI Key: InChIKey=ZQKCONXBXANDCU-WDYNHAJCSA-N

Data: 1 KI

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 1 hit for monomerid = 50127359   

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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50127359 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc(cc1)C#N)Nc1ccccc1 Show InChI InChI=1S/C31H34N6OS/c32-18-23-12-14-24(15-13-23)21-36-16-6-11-28(36)19-34-31(39)37-22-26-8-5-4-7-25(26)17-29(37)20-33-30(38)35-27-9-2-1-3-10-27/h1-5,7-10,12-15,28-29H,6,11,16-17,19-22H2,(H,34,39)(H2,33,35,38)/t28-,29+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Montreal Curated by ChEMBL					Assay Description Binding affinity for mu opioid receptor				Bioorg Med Chem Lett 13: 1585-9 (2003) BindingDB Entry DOI: 10.7270/Q2377838
					More data for this Ligand-Target Pair