null

SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C

InChI Key: InChIKey=PUFTXDSOJLKZCI-JHSINFGJSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50135149   

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
Cholinesterase (Homo sapiens (Human))	BDBM50135149 (Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica				J Med Chem 46: 5087-90 (2003) Article DOI: 10.1021/jm0309194 BindingDB Entry DOI: 10.7270/Q2DB818T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50135149 (Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.26E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description In vitro binding affinity was determined against acetylcholinesterase from torpedo californica				J Med Chem 46: 5087-90 (2003) Article DOI: 10.1021/jm0309194 BindingDB Entry DOI: 10.7270/Q2DB818T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50135149 (Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.29E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Compound was tested for the in silico inhibition of acetylcholinesterase				Bioorg Med Chem Lett 13: 4375-80 (2003) BindingDB Entry DOI: 10.7270/Q29C6ZQG
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50135149 (Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.28E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica				J Med Chem 46: 5087-90 (2003) Article DOI: 10.1021/jm0309194 BindingDB Entry DOI: 10.7270/Q2DB818T
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50135149 (Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description In vitro anticholinesterase activity of the compound was determined against butyrylcholinesterase from torpedo californica				J Med Chem 46: 5087-90 (2003) Article DOI: 10.1021/jm0309194 BindingDB Entry DOI: 10.7270/Q2DB818T
					More data for this Ligand-Target Pair