BDBM50127339 (S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioic acid ((R)-1-tert-butyl-pyrrolidin-2-ylmethyl)-amide::CHEMBL287981

SMILES: CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(C)(C)C

InChI Key: InChIKey=NOXBXXMBNRACPR-RTWAWAEBSA-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 = 50127339   

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))	BDBM50127339 ((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...) Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(C)(C)C Show InChI InChI=1S/C25H41N5OS/c1-24(2,3)28-22(31)26-16-21-14-18-10-7-8-11-19(18)17-29(21)23(32)27-15-20-12-9-13-30(20)25(4,5)6/h7-8,10-11,20-21H,9,12-17H2,1-6H3,(H,27,32)(H2,26,28,31)/t20-,21+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	137	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))	BDBM50127339 ((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...) Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(C)(C)C Show InChI InChI=1S/C25H41N5OS/c1-24(2,3)28-22(31)26-16-21-14-18-10-7-8-11-19(18)17-29(21)23(32)27-15-20-12-9-13-30(20)25(4,5)6/h7-8,10-11,20-21H,9,12-17H2,1-6H3,(H,27,32)(H2,26,28,31)/t20-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	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))	BDBM50127339 ((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...) Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(C)(C)C Show InChI InChI=1S/C25H41N5OS/c1-24(2,3)28-22(31)26-16-21-14-18-10-7-8-11-19(18)17-29(21)23(32)27-15-20-12-9-13-30(20)25(4,5)6/h7-8,10-11,20-21H,9,12-17H2,1-6H3,(H,27,32)(H2,26,28,31)/t20-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	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