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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM9017'   
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))
BDBM9017
PNG
(7-(6,8-Dichloro-1,2,3,4-tetrahydro-acridin-9-ylami...)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4CCCCc4nc4cc(Cl)cc(Cl)c34)c2c1
Show InChI InChI=1S/C31H36Cl2N4O2/c1-39-22-11-12-26-24(18-22)20(19-36-26)13-15-34-29(38)10-4-2-3-7-14-35-31-23-8-5-6-9-27(23)37-28-17-21(32)16-25(33)30(28)31/h11-12,16-19,36H,2-10,13-15H2,1H3,(H,34,38)(H,35,37)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Instituto de Quimica Medica (CSIC)



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 459-62 (2006)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9017
PNG
(7-(6,8-Dichloro-1,2,3,4-tetrahydro-acridin-9-ylami...)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4CCCCc4nc4cc(Cl)cc(Cl)c34)c2c1
Show InChI InChI=1S/C31H36Cl2N4O2/c1-39-22-11-12-26-24(18-22)20(19-36-26)13-15-34-29(38)10-4-2-3-7-14-35-31-23-8-5-6-9-27(23)37-28-17-21(32)16-25(33)30(28)31/h11-12,16-19,36H,2-10,13-15H2,1H3,(H,34,38)(H,35,37)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/an/an/an/a8.030



Instituto de Quimica Medica (CSIC)



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 459-62 (2006)

More data for this
Ligand-Target Pair