Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM50106627'   

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))	BDBM50106627 (CHEMBL3600764) Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O |r,wU:51.53,139.142,106.108,73.75,95.97,wD:84.86,120.123,62.64,40.42,36.37,155.164,c:7,(37.18,-30.09,;37.63,-28.95,;36.68,-27.74,;35.15,-27.8,;34.31,-29.09,;32.77,-29.01,;31.93,-30.3,;30.39,-30.21,;29.44,-31.39,;29.86,-32.87,;31.05,-33.17,;28,-30.86,;26.64,-31.59,;25.33,-30.75,;25.4,-29.21,;26.78,-28.49,;28.07,-29.33,;29.55,-28.92,;30.77,-28.74,;28.75,-27.98,;24.09,-28.4,;23,-28.98,;24.13,-27.17,;23.05,-27.74,;34.6,-26.41,;34.29,-25.22,;33.55,-27.51,;32.05,-27.18,;31.59,-25.71,;30.08,-25.37,;29.25,-26.27,;29.62,-23.9,;28.12,-23.56,;27.66,-22.09,;26.16,-21.75,;25.7,-20.28,;24.2,-19.94,;23.74,-18.47,;22.24,-18.14,;21.4,-19.04,;21.78,-16.67,;22.82,-15.54,;24.32,-15.88,;25.37,-14.74,;26.87,-15.08,;27.92,-13.95,;27.55,-12.78,;29.12,-14.23,;20.27,-16.33,;19.81,-14.86,;20.65,-13.95,;18.31,-14.52,;17.27,-15.65,;15.76,-15.31,;14.72,-16.44,;13.22,-16.1,;12.17,-17.23,;12.53,-18.41,;11.17,-17.01,;17.85,-13.05,;16.35,-12.71,;15.52,-13.62,;15.89,-11.24,;16.94,-10.11,;18.44,-10.45,;19.48,-9.32,;20.99,-9.66,;22.03,-8.53,;21.67,-7.35,;23.23,-8.8,;14.39,-10.9,;13.93,-9.43,;14.76,-8.53,;12.43,-9.1,;11.38,-10.23,;11.85,-11.7,;10.8,-12.84,;11.27,-14.31,;10.22,-15.44,;9.02,-15.17,;10.53,-16.42,;11.97,-7.63,;10.46,-7.29,;9.63,-8.19,;10,-5.82,;11.05,-4.68,;12.55,-5.02,;13.59,-3.88,;15.09,-4.22,;16.13,-3.08,;15.77,-1.91,;17.34,-3.35,;8.5,-5.48,;8.04,-4.01,;8.88,-3.11,;6.54,-3.67,;5.5,-4.81,;5.96,-6.28,;4.92,-7.41,;5.38,-8.88,;4.34,-10.02,;3.14,-9.75,;4.71,-11.19,;6.08,-2.2,;4.58,-1.87,;3.74,-2.77,;4.12,-.4,;5.16,.73,;6.67,.4,;7.12,-1.08,;8.62,-1.42,;9.67,-.29,;9.21,1.18,;7.71,1.52,;11.17,-.64,;11.62,-2.11,;11.98,-3.28,;2.62,-.06,;2.16,1.41,;2.99,2.32,;.65,1.75,;-.39,.62,;-1.89,.96,;-2.94,-.17,;-4.44,.16,;-4.9,1.63,;-3.86,2.76,;-2.35,2.43,;-6.4,1.97,;-6.86,3.44,;-7.22,4.62,;.19,3.22,;-1.31,3.56,;-2,2.8,;-1.77,5.03,;-3.27,5.37,;-3.73,6.84,;-5.23,7.17,;-6.07,6.27,;-5.69,8.64,;-7.2,8.98,;-8.24,7.85,;-9.74,8.18,;-10.78,7.05,;-10.32,5.58,;-8.82,5.25,;-8.36,3.78,;-9.39,2.64,;-9.07,1.15,;-10.41,.39,;-11.55,1.43,;-10.91,2.83,;-7.78,6.38,;-6.18,10.08,;-5.14,11.21,;-3.64,10.88,;-3.18,9.41,;-4.22,8.28,;-2.59,12.01,;-3.06,13.48,;-4.56,13.81,;-5.02,15.28,;-3.98,16.42,;-2.48,16.08,;-1.65,16.99,;-2.02,14.62,;-.81,14.35,;23.16,-21.08,;21.95,-20.81,;23.53,-22.25,;35.78,-25.43,;35.84,-23.89,;37.23,-23.18,;38.52,-24.02,;38.45,-25.57,;37.07,-26.26,;37.32,-21.65,;37.39,-20.42,;38.42,-21.09,;36.29,-20.97,)| Show InChI InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72-,78-,79-,80-,81-,82-,83-,84-,85+,86+,114?,115-/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	5.70	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