BDBM50127336 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(2,3-dimethoxy-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL288468

SMILES: COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC

InChI Key: InChIKey=AKLJLFUKFIPLSF-IZLXSDGUSA-N

Data: 3 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 3 hits for monomerid = 50127336   

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))	BDBM50127336 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50127336 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	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 kappa opioid receptor				Bioorg Med Chem Lett 13: 1585-9 (2003) BindingDB Entry DOI: 10.7270/Q2377838
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50127336 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	113	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 delta opioid receptor				Bioorg Med Chem Lett 13: 1585-9 (2003) BindingDB Entry DOI: 10.7270/Q2377838
					More data for this Ligand-Target Pair