BDBM50171162 Acetic acid (3S,4aR,4bS,6S,8R,8aR,10aR)-8-(2-cyano-ethylcarbamoyl)-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthren-6-yl ester::CHEMBL196735

SMILES: CC(=O)O[C@H]1C[C@@H](C(=O)NCCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1

InChI Key: InChIKey=KPJQOCLBXYZCHB-BYDLNXCSSA-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 = 50171162   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50171162 (Acetic acid (3S,4aR,4bS,6S,8R,8aR,10aR)-8-(2-cyano...) Show SMILES CC(=O)O[C@H]1C[C@@H](C(=O)NCCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 Show InChI InChI=1S/C25H30N2O7/c1-14(28)33-18-11-17(22(30)27-9-4-8-26)24(2)7-5-16-23(31)34-19(15-6-10-32-13-15)12-25(16,3)21(24)20(18)29/h6,10,13,16-19,21H,4-5,7,9,11-12H2,1-3H3,(H,27,30)/t16-,17-,18-,19-,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity for 1 uM [3H]-diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)				Bioorg Med Chem Lett 15: 4169-73 (2005) Article DOI: 10.1016/j.bmcl.2005.06.092 BindingDB Entry DOI: 10.7270/Q2BP02BX
					More data for this Ligand-Target Pair