Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' and Ligand = 'BDBM50386817'   

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
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50386817 (CHEMBL2047944) Show SMILES Cc1cc(ccc1Nc1nc(NC2CCC(CC2)N2CCOCC2)c2[nH]cnc2n1)N1CCOCC1 |(11.64,-3.62,;11.64,-2.08,;12.97,-1.32,;12.98,.22,;11.64,1,;10.31,.22,;10.31,-1.31,;8.98,-2.08,;7.64,-1.31,;7.64,.23,;6.31,1.01,;6.32,2.55,;7.65,3.32,;8.99,2.54,;10.32,3.3,;10.33,4.84,;9,5.62,;7.66,4.85,;11.67,5.6,;13,4.81,;14.33,5.57,;14.35,7.11,;13.02,7.89,;11.67,7.13,;4.99,.24,;3.51,.72,;2.6,-.53,;3.51,-1.78,;4.99,-1.31,;6.31,-2.07,;14.32,.99,;15.65,.22,;16.98,.98,;16.99,2.52,;15.66,3.29,;14.31,2.53,)| Show InChI InChI=1S/C26H36N8O2/c1-18-16-21(34-10-14-36-15-11-34)6-7-22(18)30-26-31-24-23(27-17-28-24)25(32-26)29-19-2-4-20(5-3-19)33-8-12-35-13-9-33/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H3,27,28,29,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Myrexis Inc. Curated by ChEMBL					Assay Description Inhibition of Mps1				Bioorg Med Chem Lett 22: 4377-85 (2012) Article DOI: 10.1016/j.bmcl.2012.04.131 BindingDB Entry DOI: 10.7270/Q2PZ59V9
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