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)C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCCNC(=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=NMCLTHGFKTYNRG-KGSVLNJBSA-O

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50106629   

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))	BDBM50106629 (CHEMBL3600762) 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)C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O |r,wU:106.108,73.75,150.155,95.97,51.53,wD:62.64,125.129,84.86,40.42,36.37,166.177,c:7,(-80.23,-12.05,;-79.14,-12.62,;-77.84,-11.79,;-77.75,-10.29,;-78.96,-9.34,;-78.74,-7.81,;-79.95,-6.86,;-79.73,-5.34,;-78.38,-4.64,;-77.02,-5.35,;-76.96,-6.58,;-78.61,-3.13,;-77.63,-1.94,;-78.19,-.49,;-79.71,-.24,;-80.7,-1.45,;-80.13,-2.89,;-80.82,-4.25,;-81.24,-5.41,;-81.59,-3.29,;-80.25,1.2,;-80.68,2.35,;-79.47,2.15,;-81.46,1.4,;-76.28,-9.87,;-75.07,-9.69,;-77.28,-8.71,;-76.78,-7.25,;-75.28,-6.95,;-74.78,-5.49,;-75.6,-4.56,;-73.27,-5.18,;-72.78,-3.72,;-71.27,-3.42,;-70.78,-1.96,;-69.27,-1.65,;-68.78,-.19,;-67.27,.11,;-66.78,1.57,;-67.6,2.5,;-65.27,1.88,;-64.26,.72,;-64.75,-.74,;-63.73,-1.9,;-64.22,-3.35,;-63.21,-4.51,;-62,-4.27,;-63.6,-5.68,;-64.78,3.34,;-63.27,3.64,;-62.46,2.72,;-62.78,5.1,;-63.8,6.25,;-65.31,5.95,;-66.33,7.1,;-67.84,6.79,;-68.86,7.95,;-68.47,9.11,;-70.07,7.7,;-61.27,5.41,;-60.78,6.87,;-61.59,7.79,;-59.27,7.17,;-58.25,6.02,;-56.74,6.33,;-55.72,5.17,;-54.21,5.48,;-53.19,4.33,;-53.58,3.16,;-52.18,4.53,;-58.78,8.63,;-57.27,8.94,;-56.45,8.01,;-56.78,10.4,;-57.79,11.55,;-57.3,13.01,;-58.32,14.17,;-57.82,15.63,;-58.84,16.79,;-60.05,16.54,;-58.51,17.76,;-55.27,10.7,;-54.78,12.16,;-55.59,13.08,;-53.27,12.47,;-52.25,11.31,;-52.74,9.85,;-51.73,8.69,;-52.22,7.23,;-51.2,6.08,;-50,6.32,;-51.53,5.11,;-52.78,13.93,;-51.27,14.23,;-50.45,13.31,;-50.78,15.69,;-51.8,16.84,;-53.31,16.54,;-54.33,17.69,;-55.84,17.38,;-56.86,18.54,;-56.47,19.7,;-57.86,18.33,;-49.27,16,;-48.77,17.46,;-49.59,18.38,;-47.27,17.76,;-46.25,16.6,;-46.74,15.15,;-45.73,13.99,;-46.22,12.53,;-47.73,12.23,;-48.75,13.39,;-48.25,14.85,;-48.23,10.77,;-49.44,10.54,;-47.22,9.61,;-45.71,9.91,;-44.7,8.75,;-45.19,7.3,;-46.7,7,;-47.72,8.16,;-46.77,19.22,;-45.26,19.53,;-44.45,18.6,;-44.77,20.99,;-45.79,22.14,;-45.3,23.6,;-43.79,23.91,;-43.3,25.37,;-44.32,26.52,;-45.83,26.21,;-46.32,24.76,;-43.83,27.98,;-42.62,28.23,;-44.85,29.13,;-44.36,30.59,;-45.38,31.75,;-46.89,31.44,;-47.38,29.98,;-46.36,28.83,;-43.26,21.29,;-42.77,22.75,;-43.45,23.52,;-41.26,23.06,;-40.77,24.52,;-39.26,24.82,;-38.77,26.28,;-37.26,26.59,;-36.45,25.66,;-36.77,28.05,;-35.26,28.35,;-34.24,27.2,;-32.73,27.5,;-31.71,26.34,;-32.21,24.88,;-33.72,24.58,;-34.21,23.12,;-33.19,21.97,;-33.53,20.48,;-32.21,19.7,;-31.06,20.72,;-31.67,22.13,;-34.73,25.74,;-38.25,27.71,;-39.27,28.86,;-38.78,30.32,;-37.27,30.63,;-36.25,29.47,;-39.8,31.48,;-39.31,32.94,;-37.8,33.24,;-37.31,34.7,;-38.33,35.85,;-39.84,35.55,;-40.66,36.47,;-40.33,34.09,;-41.54,33.85,;-69.8,.96,;-69.41,2.13,;-71.01,.71,;-75.45,-11.16,;-73.92,-11.38,;-73.37,-12.84,;-74.33,-14.03,;-75.87,-13.79,;-76.41,-12.35,;-71.85,-13.09,;-71.41,-14.24,;-71.06,-12.14,;-70.63,-13.29,)| Show InChI InChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85-,91-,92-,93-,94-,95-,96-,97-,98+,99+,129?,130-/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	9.10	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