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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 2 (APT2 S122A)' and Ligand = 'BDBM207993'   
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
Acyl-protein thioesterase 2 (APT2 S122A)


(Homo sapiens (Human))
BDBM207993
PNG
(ML349-FL)
Show SMILES OC(=O)c1ccc(cc1C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1
Show InChI InChI=1S/C54H52N6O13S2/c61-38-8-13-42-46(29-38)73-47-30-39(62)9-14-43(47)50(42)45-27-34(5-12-41(45)54(65)66)52(63)55-15-21-69-23-25-71-26-24-70-22-20-60-31-36(56-57-60)32-72-40-10-6-37(7-11-40)58-16-18-59(19-17-58)53(64)48-28-35-33-75(67,68)49-4-2-1-3-44(49)51(35)74-48/h1-14,27-31,42,50,62H,15-26,32-33H2,(H,55,63)(H,65,66)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 770n/an/an/an/a25



University of Michigan



Assay Description
Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...


ACS Chem Biol 11: 3374-3382 (2016)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair