Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM50106630'   

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
Aurora kinase A (Homo sapiens (Human))	BDBM50106630 (CHEMBL3600760) Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc3ccc(cc3)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]3(Cc4cccc(Nc5nccs5)n4)CC[C@@H](CC3)Oc3cccc(Cl)c3F)c3ccc(cc3oc2c1)=[N+](C)C |r,wU:55.56,36.37,wD:71.78,(-6.4,.92,;-5.34,1.54,;-5.34,2.77,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.84,;1.35,-5.38,;.03,-6.16,;-1.31,-5.4,;-1.32,-3.86,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;.04,-7.7,;-1.02,-8.33,;1.38,-8.46,;1.39,-10,;2.74,-10.76,;2.75,-12.3,;4.09,-13.06,;4.1,-14.6,;5.44,-15.36,;5.46,-16.9,;6.8,-17.66,;6.81,-19.2,;8.15,-19.96,;8.17,-21.5,;9.51,-22.26,;9.52,-23.8,;10.86,-24.56,;10.88,-26.1,;9.81,-26.73,;12.22,-26.86,;13.54,-26.08,;13.53,-24.54,;14.85,-23.75,;14.83,-22.21,;13.49,-21.46,;12.17,-22.24,;12.18,-23.78,;13.47,-19.92,;12.12,-19.16,;11.05,-18.56,;12.23,-28.4,;13.57,-29.16,;14.63,-28.54,;13.58,-30.7,;14.93,-31.46,;14.94,-33,;16.28,-33.76,;17.34,-33.14,;16.29,-35.3,;17.64,-36.06,;18.96,-35.28,;18.95,-33.74,;20.27,-32.96,;21.62,-33.71,;21.63,-35.25,;22.97,-36.01,;24.3,-35.22,;24.42,-33.7,;25.92,-33.36,;26.71,-34.68,;25.7,-35.84,;20.3,-36.04,;16.34,-36.82,;15.02,-37.6,;13.68,-36.84,;13.66,-35.3,;14.99,-34.52,;12.35,-37.63,;12.37,-39.17,;13.71,-39.92,;13.73,-41.46,;12.4,-42.25,;11.06,-41.5,;10,-42.12,;11.04,-39.96,;9.97,-39.35,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;5.33,1.54,;6.4,.93,;5.33,2.78,)| Show InChI InChI=1S/C69H76ClFN12O11S/c1-82(2)48-18-21-52-58(41-48)94-59-42-49(83(3)4)19-22-53(59)62(52)51-20-15-45(40-54(51)66(87)88)64(85)73-28-7-32-90-34-36-92-37-35-91-33-8-29-74-65(86)56(39-44-13-16-46(17-14-44)80-81-72)78-61(84)25-30-75-67(89)69(43-47-9-5-12-60(77-47)79-68-76-31-38-95-68)26-23-50(24-27-69)93-57-11-6-10-55(70)63(57)71/h5-6,9-22,31,38,40-42,50,56H,7-8,23-30,32-37,39,43H2,1-4H3,(H5-,73,74,75,76,77,78,79,84,85,86,87,88,89)/p+1/t50-,56-,69-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a
University of Tartu Curated by ChEMBL					Assay Description Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...				Bioorg Med Chem Lett 25: 3290-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.060 BindingDB Entry DOI: 10.7270/Q2C53NMT
					More data for this Ligand-Target Pair