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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cystine/glutamate transporter' and Ligand = 'BDBM50126160'   
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
Cystine/glutamate transporter


(Homo sapiens (Human))		BDBM50126160
PNG
(CHEMBL3629669)
Show SMILES COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(c3)-n3c(CN4CCN(CC4)C(=O)COc4ccc(Cl)cc4)nc4ccccc4c3=O)CC2)cc1 |(13.56,-8.32,;14.63,-7.72,;14.64,-6.18,;15.98,-5.41,;15.99,-3.87,;14.66,-3.1,;14.66,-1.55,;13.33,-.78,;13.34,.76,;12,1.53,;10.67,.77,;9.33,1.54,;8,.76,;8,-.47,;6.66,1.53,;6.67,3.07,;5.33,3.85,;4,3.08,;2.67,3.85,;2.67,5.4,;1.61,6.02,;3.74,6.01,;4,1.54,;5.33,.77,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.32,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;10.67,-.77,;12,-1.55,;13.32,-3.86,;13.31,-5.4,)|
Show InChI InChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry

Bioorg Med Chem Lett 25: 4787-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5
More data for this
Ligand-Target Pair