BDBM50171161 2-[((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carbonyl)-amino]-propionic acid benzyl ester::CHEMBL196419

SMILES: CC(NC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1)C(=O)OCc1ccccc1

InChI Key: InChIKey=QNYBKVAJTNWABH-NSKJFOJFSA-N

Data: 1 KI  1 EC50

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 2 hits for monomerid = 50171161   

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))	BDBM50171161 (2-[((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-...) Show SMILES CC(NC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1)C(=O)OCc1ccccc1 Show InChI InChI=1S/C32H37NO9/c1-18(29(37)40-16-20-8-6-5-7-9-20)33-28(36)23-14-24(41-19(2)34)26(35)27-31(23,3)12-10-22-30(38)42-25(15-32(22,27)4)21-11-13-39-17-21/h5-9,11,13,17-18,22-25,27H,10,12,14-16H2,1-4H3,(H,33,36)/t18?,22-,23-,24-,25-,27-,31-,32-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50171161 (2-[((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-...) Show SMILES CC(NC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1)C(=O)OCc1ccccc1 Show InChI InChI=1S/C32H37NO9/c1-18(29(37)40-16-20-8-6-5-7-9-20)33-28(36)23-14-24(41-19(2)34)26(35)27-31(23,3)12-10-22-30(38)42-25(15-32(22,27)4)21-11-13-39-17-21/h5-9,11,13,17-18,22-25,27H,10,12,14-16H2,1-4H3,(H,33,36)/t18?,22-,23-,24-,25-,27-,31-,32-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Concentration required to enhance [35S]-GTP-gammaS, binding to human Opioid receptor kappa expressed in 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