BDBM50343250 CHEMBL1773753::Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromen-2-yl)phthalate

SMILES: COC(=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)c1ccc(C(=O)OC)c(c1)C(=O)OC

InChI Key: InChIKey=JGLDRKQGSIVCSD-RYLIGVMFSA-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 = 50343250   

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))	BDBM50343250 (CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...) Show SMILES COC(=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)c1ccc(C(=O)OC)c(c1)C(=O)OC |r| Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	286	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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50343250 (CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...) Show SMILES COC(=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)c1ccc(C(=O)OC)c(c1)C(=O)OC |r| Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/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	>3.00E+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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50343250 (CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...) Show SMILES COC(=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)c1ccc(C(=O)OC)c(c1)C(=O)OC |r| Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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