BDBM50127350 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(4-hydroxy-2-methoxy-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL39272

SMILES: COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1

InChI Key: InChIKey=XRVWCDCCYFTKBD-SXOMAYOGSA-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 = 50127350   

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))	BDBM50127350 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50127350 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	127	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50127350 ((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...) Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	130	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