BDBM50242345 CHEMBL460447::[(20S)-20-(N,N-dimethylamino)-3 beta-(senecioylamino)-5 alpha-pregn-16-en-4 beta-yl acetate]

SMILES: [#6]-[#6@H](-[#7](-[#6])-[#6])-[#6]1=[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6@@H](-[#8]-[#6](-[#6])=O)-[#6@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6]

InChI Key: InChIKey=SYWAOYCXRQDRLP-ULERWODGSA-N

Data: 3 IC50

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 = 50242345   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50242345 (CHEMBL460447 | [(20S)-20-(N,N-dimethylamino)-3 bet...) Show SMILES [#6]-[#6@H](-[#7](-[#6])-[#6])-[#6]1=[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6@@H](-[#8]-[#6](-[#6])=O)-[#6@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6] |r,t:5| Show InChI InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tribhuvan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE by Ellman's method				J Nat Prod 64: 842-4 (2001) BindingDB Entry DOI: 10.7270/Q20R9P54
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50242345 (CHEMBL460447 | [(20S)-20-(N,N-dimethylamino)-3 bet...) Show SMILES [#6]-[#6@H](-[#7](-[#6])-[#6])-[#6]1=[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6@@H](-[#8]-[#6](-[#6])=O)-[#6@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6] |r,t:5| Show InChI InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/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	5.25E+3	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
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50242345 (CHEMBL460447 | [(20S)-20-(N,N-dimethylamino)-3 bet...) Show SMILES [#6]-[#6@H](-[#7](-[#6])-[#6])-[#6]1=[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6@@H](-[#8]-[#6](-[#6])=O)-[#6@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6] |r,t:5| Show InChI InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tribhuvan University Curated by ChEMBL					Assay Description Inhibition of horse BChE				J Nat Prod 64: 842-4 (2001) BindingDB Entry DOI: 10.7270/Q20R9P54
					More data for this Ligand-Target Pair