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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50322768'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50322768
PNG
(5-Chloro-7-{[9-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(Cl)c2cccnc12
Show InChI InChI=1S/C32H39ClN4O/c33-27-21-23(32(38)31-24(27)15-12-20-36-31)22-34-18-10-4-2-1-3-5-11-19-35-30-25-13-6-8-16-28(25)37-29-17-9-7-14-26(29)30/h6,8,12-13,15-16,20-21,34,38H,1-5,7,9-11,14,17-19,22H2,(H,35,37)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50322768
PNG
(5-Chloro-7-{[9-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(Cl)c2cccnc12
Show InChI InChI=1S/C32H39ClN4O/c33-27-21-23(32(38)31-24(27)15-12-20-36-31)22-34-18-10-4-2-1-3-5-11-19-35-30-25-13-6-8-16-28(25)37-29-17-9-7-14-26(29)30/h6,8,12-13,15-16,20-21,34,38H,1-5,7,9-11,14,17-19,22H2,(H,35,37)
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KEGG

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair