BindingDB PrimarySearch

BDBM50089616 4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxy-phenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,5H-7,10-dioxa-benzo[a]anthracene-1,11-dione::CHEMBL24686::territrem B

SMILES: COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1

InChI Key: InChIKey=PBXNNDFKPQPJBB-VJLHXPKFSA-N

Data: 2 KI 6 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50089616
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.70	-12.0	n/a	n/a	n/a	n/a	n/a	7.0	25
Mayo Clinic					Assay Description Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...				Biochemistry 52: 7486-99 (2013) Article DOI: 10.1021/bi401043w BindingDB Entry DOI: 10.7270/Q24X56GT
Mayo Clinic					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
New York Structural Biology Center Curated by ChEMBL					Assay Description Inhibition of human acetylcholinesterase				ACS Med Chem Lett 4: 1091-6 (2013) Article DOI: 10.1021/ml400304w BindingDB Entry DOI: 10.7270/Q2VT1W2P
New York Structural Biology Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE by Ellman's method				J Nat Prod 60: 842-3 (1997) Article DOI: 10.1021/np9701236 BindingDB Entry DOI: 10.7270/Q2CR5TCC
National Taiwan University Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Alchemical Research, LLC Curated by ChEMBL					Assay Description Inhibition of AChE-induced amyloid beta aggregation				Bioorg Med Chem Lett 21: 2687-91 (2011) Article DOI: 10.1016/j.bmcl.2010.12.041 BindingDB Entry DOI: 10.7270/Q27W6CH9
Alchemical Research, LLC Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of electric eel AChE by Ellman's method				J Nat Prod 58: 857-862 (1995) Article DOI: 10.1021/np50120a006 BindingDB Entry DOI: 10.7270/Q22N53HN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Kitasato University Curated by ChEMBL					Assay Description Inhibitory activity against Acetylcholinesterase				Bioorg Med Chem Lett 10: 1315-6 (2000) Article DOI: 10.1016/s0960-894x(00)00218-3 BindingDB Entry DOI: 10.7270/Q23B5ZCD
Kitasato University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kitasato University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against acyl-CoA:cholesterol acyltransferase (ACAT)				Bioorg Med Chem Lett 10: 1315-6 (2000) Article DOI: 10.1016/s0960-894x(00)00218-3 BindingDB Entry DOI: 10.7270/Q23B5ZCD
Kitasato University Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50089616 (4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Alchemical Research, LLC Curated by ChEMBL					Assay Description Inhibition of human AChE				Bioorg Med Chem Lett 25: 4848-53 (2015) Article DOI: 10.1016/j.bmcl.2015.06.047 BindingDB Entry DOI: 10.7270/Q2668G1T
Alchemical Research, LLC Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)