BDBM50343252 CHEMBL1773747::Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromen-2-yl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

SMILES: CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC

InChI Key: InChIKey=CMQQVVSHAASTRM-NRJGBIRPSA-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 = 50343252   

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))	BDBM50343252 (CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...) Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8| Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from kappa opioid receptor				J Nat Prod 74: 718-26 (2011) Article DOI: 10.1021/np1007872 BindingDB Entry DOI: 10.7270/Q2PR7W9V
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50343252 (CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...) Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8| Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Displacement of [3H]DADLE from delta opioid receptor				J Nat Prod 74: 718-26 (2011) Article DOI: 10.1021/np1007872 BindingDB Entry DOI: 10.7270/Q2PR7W9V
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50343252 (CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...) Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8| Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding				J Nat Prod 74: 718-26 (2011) Article DOI: 10.1021/np1007872 BindingDB Entry DOI: 10.7270/Q2PR7W9V
					More data for this Ligand-Target Pair