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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carnitine palmitoyltransferase 1B' and Ligand = 'BDBM50403029'   
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
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50403029
PNG
(CHEMBL2216792)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)cnnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1 |r|
Show InChI InChI=1S/C36H53ClN7O19P3S/c1-35(2,30(47)32(48)40-13-11-26(45)39-14-16-67-34(49)36(20-58-36)12-5-3-4-6-15-57-23-9-7-22(37)8-10-23)19-60-66(55,56)63-65(53,54)59-18-25-29(62-64(50,51)52)28(46)33(61-25)44-21-41-27-24(38)17-42-43-31(27)44/h7-10,17,21,25,28-30,33,46-47H,3-6,11-16,18-20H2,1-2H3,(H2,38,43)(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,50,51,52)/t25-,28-,29-,30+,33-,36-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT1B expressed in intact Saccharomyces cerevisiae using [methyl-3H]carnitine by radiometric assay


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair