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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetyl-coenzyme A synthetase, cytoplasmic' and Ligand = 'BDBM50517058'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517058
PNG
(CHEMBL4473187)
Show SMILES COc1ccc(cc1-c1ncco1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
Show InChI InChI=1S/C23H20F2N4O4/c1-13-19(20(30)27-15-6-4-5-14(11-15)23(2,24)25)22(31)29(28-13)16-7-8-18(32-3)17(12-16)21-26-9-10-33-21/h4-12,19H,1-3H3,(H,27,30)
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair