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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM10619'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM10619
PNG
((4-Isopropyl-phenyl)-carbamic acid (S)-3a,8-dimeth...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4OCC[C@@]4(C)c3c2)cc1 |r|
Show InChI InChI=1S/C22H26N2O3/c1-14(2)15-5-7-16(8-6-15)23-21(25)27-17-9-10-19-18(13-17)22(3)11-12-26-20(22)24(19)4/h5-10,13-14,20H,11-12H2,1-4H3,(H,23,25)/t20?,22-/m0/s1
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma Butyrylcholinesterase


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
Cholinesterase


(Homo sapiens (Human))
BDBM10619
PNG
((4-Isopropyl-phenyl)-carbamic acid (S)-3a,8-dimeth...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4OCC[C@@]4(C)c3c2)cc1 |r|
Show InChI InChI=1S/C22H26N2O3/c1-14(2)15-5-7-16(8-6-15)23-21(25)27-17-9-10-19-18(13-17)22(3)11-12-26-20(22)24(19)4/h5-10,13-14,20H,11-12H2,1-4H3,(H,23,25)/t20?,22-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



National Institutes of Health



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: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair