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BDBM50232910 CHEMBL4097134

SMILES: O[C@@H]1CC(C[C@@H](O)[C@H]1O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O

InChI Key: InChIKey=SWSMYWYLJGSUJT-MBNZGBNUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50232910   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232910
PNG
(CHEMBL4097134)
Show SMILES O[C@@H]1CC(C[C@@H](O)[C@H]1O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r,wU:5.5,7.8,wD:1.0,(30.24,-16.6,;29.48,-15.26,;27.95,-15.26,;27.18,-13.93,;27.95,-12.59,;29.49,-12.6,;30.27,-11.27,;30.26,-13.93,;31.8,-13.94,;25.64,-13.93,;24.87,-12.59,;24.87,-15.26,;25.64,-16.6,;24.87,-17.92,;23.33,-17.92,;22.56,-16.6,;23.33,-15.26,;22.56,-19.26,;21.02,-19.26,;20.25,-17.94,;18.72,-17.94,;17.96,-19.27,;16.46,-19.59,;16.3,-21.13,;17.71,-21.75,;18.73,-20.59,;20.26,-20.59,;14.96,-21.9,;15.73,-23.23,;14.19,-23.23,;13.63,-21.14,;13.63,-19.59,;12.29,-18.82,;10.96,-19.59,;9.63,-18.82,;10.96,-21.14,;12.3,-21.91,;12.3,-23.45,)|
Show InChI InChI=1S/C26H33N3O8S/c30-20-3-4-24(21(31)12-20)38(36,37)29-13-15-1-2-19(9-17(15)14-29)27-18-5-7-28(8-6-18)26(35)16-10-22(32)25(34)23(33)11-16/h1-4,9,12,16,18,22-23,25,27,30-34H,5-8,10-11,13-14H2/t16?,22-,23-,25-/m1/s1
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PubMed
n/an/a 432n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair