Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Choline kinase alpha' and Ligand = 'BDBM50166180'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Choline kinase alpha (Homo sapiens (Human))	BDBM50166180 (Bisquinolinium derivative | CHEMBL193153) Show SMILES C[N+](C)=c1ccn(Cc2cccc(c2)-c2cccc(Cn3ccc(=[N+](C)C)c4ccc(Cl)cc34)c2)c2cc(Cl)ccc12 |(-4.13,5.6,;-2.77,4.89,;-1.46,5.71,;-2.7,3.35,;-1.34,2.64,;-1.27,1.09,;-2.58,.27,;-2.52,-1.27,;-1.16,-1.99,;-1.97,-3.29,;-1.24,-4.64,;.3,-4.67,;1.1,-3.36,;.36,-2.01,;2.64,-3.38,;3.38,-4.73,;4.92,-4.77,;5.72,-3.44,;4.97,-2.1,;6.28,-1.29,;6.23,.25,;4.88,.98,;4.86,2.53,;6.16,3.33,;6.13,4.87,;7.45,5.68,;4.79,5.61,;7.52,2.59,;8.82,3.38,;10.18,2.65,;10.22,1.11,;11.57,.37,;8.91,.3,;7.56,1.04,;3.44,-2.06,;-3.94,.99,;-5.25,.16,;-6.62,.89,;-7.92,.07,;-6.66,2.43,;-5.36,3.24,;-4,2.53,)| Show InChI InChI=1S/C36H34Cl2N4/c1-39(2)33-15-17-41(35-21-29(37)11-13-31(33)35)23-25-7-5-9-27(19-25)28-10-6-8-26(20-28)24-42-18-16-34(40(3)4)32-14-12-30(38)22-36(32)42/h5-22H,23-24H2,1-4H3/q+2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Granada Curated by ChEMBL					Assay Description Ex vivo inhibitory concentration against human choline kinase				J Med Chem 48: 3354-63 (2005) Article DOI: 10.1021/jm049061o BindingDB Entry DOI: 10.7270/Q2WD403P
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