null

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

InChI Key: InChIKey=PUPTXCZKZNDECK-QTKBVYGSSA-O

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50106626   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aurora kinase A (Homo sapiens (Human))	BDBM50106626 (CHEMBL3600868) 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:51.53,106.108,95.97,139.142,36.37,73.75,wD:40.42,62.64,84.86,120.123,155.164,c:7,(5.48,2.13,;6.59,2.66,;7.86,1.8,;7.89,.3,;6.65,-.62,;6.82,-2.15,;5.58,-3.06,;5.75,-4.59,;7.09,-5.36,;8.49,-4.73,;8.62,-3.5,;6.77,-6.86,;7.69,-8.1,;7.05,-9.52,;5.52,-9.67,;4.6,-8.41,;5.25,-7.01,;4.63,-5.61,;4.27,-4.43,;3.82,-6.53,;4.9,-11.08,;4.4,-12.21,;3.67,-11.22,;5.63,-12.07,;9.35,-.17,;10.56,-.4,;8.32,-1.3,;8.76,-2.78,;10.26,-3.13,;10.7,-4.61,;9.85,-5.5,;12.2,-4.96,;12.64,-6.44,;14.13,-6.8,;14.58,-8.27,;16.07,-8.63,;16.52,-10.1,;18.01,-10.46,;18.46,-11.93,;17.61,-12.83,;19.95,-12.29,;21.01,-11.17,;22.51,-11.53,;23.57,-10.41,;25.07,-10.77,;26.13,-9.65,;25.78,-8.47,;27.33,-9.94,;20.4,-13.77,;21.89,-14.12,;22.74,-13.23,;22.34,-15.6,;21.28,-16.72,;21.72,-18.19,;20.67,-19.32,;21.11,-20.79,;20.06,-21.91,;18.86,-21.63,;20.41,-23.09,;23.83,-15.95,;24.28,-17.43,;23.43,-18.32,;25.77,-17.79,;26.83,-16.67,;28.33,-17.03,;29.39,-15.91,;30.89,-16.27,;31.95,-15.15,;31.6,-13.97,;33.15,-15.43,;26.22,-19.26,;27.71,-19.62,;28.56,-18.72,;28.16,-21.09,;27.1,-22.21,;27.54,-23.69,;26.49,-24.81,;26.93,-26.29,;25.88,-27.41,;24.68,-27.13,;26.23,-28.59,;29.65,-21.45,;30.1,-22.92,;29.25,-23.82,;31.59,-23.28,;32.65,-22.16,;32.22,-20.69,;33.28,-19.57,;32.84,-18.09,;33.9,-16.97,;35.1,-17.26,;33.55,-15.79,;32.04,-24.76,;33.53,-25.11,;34.38,-24.22,;33.97,-26.59,;32.92,-27.71,;33.36,-29.18,;32.31,-30.31,;30.81,-29.95,;29.75,-31.08,;30.11,-32.25,;28.55,-30.79,;35.47,-26.94,;35.91,-28.42,;35.07,-29.31,;37.41,-28.77,;38.47,-27.66,;38.04,-26.18,;36.54,-25.82,;36.1,-24.35,;37.16,-23.23,;38.65,-23.59,;39.09,-25.06,;36.71,-21.76,;35.21,-21.4,;34.02,-21.12,;37.85,-30.25,;39.35,-30.61,;40.2,-29.71,;39.79,-32.08,;38.73,-33.2,;37.24,-32.84,;36.8,-31.37,;35.3,-31,;34.24,-32.12,;34.68,-33.6,;36.18,-33.96,;32.75,-31.76,;31.69,-32.88,;30.84,-33.77,;41.29,-32.44,;41.73,-33.91,;40.89,-34.81,;43.23,-34.27,;43.67,-35.75,;45.17,-36.1,;45.61,-37.58,;44.77,-38.47,;47.11,-37.93,;47.55,-39.41,;46.5,-40.53,;46.94,-42,;45.88,-43.12,;44.38,-42.76,;43.94,-41.29,;42.44,-40.93,;42.01,-39.45,;42.95,-38.25,;42.08,-36.98,;40.61,-37.42,;40.56,-38.96,;45,-40.17,;46.64,-36.49,;47.7,-35.37,;49.2,-35.73,;49.64,-37.2,;48.58,-38.32,;50.26,-34.61,;51.75,-34.97,;52.19,-36.44,;53.69,-36.8,;54.75,-35.69,;54.31,-34.21,;55.16,-33.32,;52.81,-33.85,;52.47,-32.67,;15.46,-11.22,;15.81,-12.4,;14.26,-10.93,;10.23,1.08,;11.76,1.25,;12.36,2.69,;11.44,3.92,;9.89,3.73,;9.3,2.3,;13.89,2.89,;14.64,1.91,;15.11,3.05,;14.36,4.03,)| 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	PubMed	n/a	n/a	n/a	6.10	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) BindingDB Entry DOI: 10.7270/Q2C53NMT
					More data for this Ligand-Target Pair