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BDBM50272489 (20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamino)-5alpha-pregn-16-en-4beta-ol::CHEMBL496487

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@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7]-[#6](=O)\[#6]=[#6](\[#6])-[#6]

InChI Key: InChIKey=UBWMSSICUOCSHT-BJHCZKLTSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50272489   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cholinesterases


(Homo sapiens (Human))
BDBM50272489
PNG
((20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamin...)
Show SMILES C[C@H](N(C)C)C1=CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1
PDB
MMDB

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KEGG

B.MOAD
DrugBank
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50272489
PNG
((20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamin...)
Show SMILES C[C@H](N(C)C)C1=CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.85E+4n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair