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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carboxylic ester hydrolase' and Ligand = 'BDBM50380197'   
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
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50380197
PNG
(CHEMBL2011406 | US10406136, Compound 9)
Show SMILES [#6]-[#8]-c1cc(cc(-[#8]-[#6])c1-[#8])-[#6]-1-[#6]-[#6](=O)-c2c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2-[#8]-1
Show InChI InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.52E+4n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis


Bioorg Med Chem 20: 2595-602 (2012)


Article DOI: 10.1016/j.bmc.2012.02.044
BindingDB Entry DOI: 10.7270/Q22808MC
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50380197
PNG
(CHEMBL2011406 | US10406136, Compound 9)
Show SMILES [#6]-[#8]-c1cc(cc(-[#8]-[#6])c1-[#8])-[#6]-1-[#6]-[#6](=O)-c2c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2-[#8]-1
Show InChI InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry


Bioorg Med Chem 20: 2595-602 (2012)


Article DOI: 10.1016/j.bmc.2012.02.044
BindingDB Entry DOI: 10.7270/Q22808MC
More data for this
Ligand-Target Pair