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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM11686'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Homo sapiens (Human))
BDBM11686
PNG
((-)-O-[(2-ethylphenyl)carbamoyl]geneseroline | (3a...)
Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4CC)cc3[C@]1(C)CC[N+]2(C)[O-] |r|
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-,25?/m0/s1
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PC sid
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Article
PubMed
n/an/a 125n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human erythrocyte Acetylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM11686
PNG
((-)-O-[(2-ethylphenyl)carbamoyl]geneseroline | (3a...)
Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4CC)cc3[C@]1(C)CC[N+]2(C)[O-] |r|
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-,25?/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 5.12E+3n/an/an/an/a8.022



Istituto di Cristallografia



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 49: 5051-8 (2006)


Article DOI: 10.1021/jm060293s
BindingDB Entry DOI: 10.7270/Q2DN439P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)