BDBM50106628 CHEMBL3600763

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-RCDFXLKPSA-O

Data: 1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50106628   

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))	BDBM50106628 (CHEMBL3600763) 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:150.155,40.42,106.108,62.64,36.37,84.86,wD:125.129,95.97,73.75,51.53,166.177,c:7,(-13.89,58.17,;-14.9,58.86,;-14.79,60.39,;-13.5,61.2,;-12.08,60.61,;-10.85,61.55,;-9.43,60.96,;-8.21,61.9,;-8.25,63.44,;-9.51,64.32,;-10.63,63.79,;-6.8,63.95,;-6.21,65.37,;-4.66,65.56,;-3.74,64.33,;-4.34,62.89,;-5.88,62.72,;-6.76,61.47,;-5.55,61.26,;-7.58,60.55,;-2.21,64.53,;-.99,64.69,;-1.74,65.66,;-1.47,63.55,;-13.83,62.67,;-14.25,63.82,;-12.34,62.35,;-11.29,63.47,;-11.74,64.95,;-10.69,66.07,;-9.49,65.8,;-11.14,67.55,;-10.09,68.67,;-10.54,70.15,;-9.49,71.27,;-9.94,72.75,;-8.89,73.87,;-9.34,75.35,;-8.29,76.47,;-7.09,76.19,;-8.74,77.94,;-10.24,78.29,;-10.69,79.77,;-12.19,80.12,;-12.64,81.59,;-14.14,81.94,;-14.98,81.04,;-14.44,82.92,;-7.69,79.07,;-8.14,80.54,;-9.34,80.82,;-7.09,81.67,;-5.59,81.33,;-4.54,82.46,;-3.04,82.11,;-1.99,83.24,;-.49,82.9,;-.13,81.72,;.35,83.8,;-7.54,83.14,;-6.49,84.27,;-5.29,83.99,;-6.94,85.74,;-8.44,86.09,;-9.49,84.96,;-10.99,85.3,;-12.04,84.17,;-13.54,84.52,;-13.9,85.69,;-14.24,83.77,;-5.89,86.87,;-6.34,88.34,;-7.54,88.62,;-5.29,89.47,;-3.79,89.13,;-2.74,90.25,;-1.24,89.91,;-.19,91.04,;1.31,90.7,;1.67,89.52,;2.15,91.6,;-5.74,90.94,;-4.69,92.07,;-3.49,91.79,;-5.14,93.54,;-6.64,93.89,;-7.09,95.37,;-8.59,95.72,;-9.04,97.19,;-10.54,97.54,;-11.38,96.64,;-10.89,98.72,;-4.09,94.67,;-4.54,96.14,;-5.74,96.42,;-3.49,97.27,;-1.99,96.93,;-.94,98.05,;.56,97.71,;1.61,98.84,;3.11,98.49,;3.47,97.32,;3.95,99.4,;-3.94,98.74,;-2.89,99.87,;-1.69,99.59,;-3.34,101.34,;-4.84,101.69,;-5.29,103.16,;-4.24,104.29,;-4.69,105.76,;-6.19,106.11,;-7.24,104.98,;-6.79,103.51,;-6.64,107.58,;-5.81,108.48,;-8.15,107.92,;-8.6,109.39,;-10.1,109.73,;-11.15,108.6,;-10.69,107.13,;-9.19,106.79,;-2.29,102.47,;-2.74,103.94,;-3.74,104.17,;-1.69,105.07,;-.19,104.72,;.86,105.85,;.41,107.32,;1.46,108.45,;2.96,108.1,;3.41,106.63,;2.36,105.51,;4.01,109.23,;3.66,110.4,;5.51,108.88,;5.96,107.4,;7.46,107.05,;8.51,108.17,;8.07,109.65,;6.57,110,;-2.14,106.54,;-1.09,107.67,;-.09,107.44,;-1.54,109.14,;-.49,110.27,;-.94,111.74,;.11,112.87,;-.34,114.34,;-1.54,114.62,;.71,115.47,;.26,116.94,;-1.24,117.29,;-2.29,116.16,;-3.79,116.5,;-4.24,117.98,;-3.19,119.1,;-3.64,120.58,;-5.14,120.92,;-5.72,122.34,;-7.26,122.2,;-7.6,120.7,;-6.28,119.91,;-1.69,118.76,;1.72,116.6,;3.22,116.26,;3.67,114.78,;2.62,113.66,;1.12,114,;5.17,114.44,;6.22,115.56,;5.77,117.03,;6.82,118.16,;8.32,117.81,;8.77,116.34,;9.97,116.06,;7.72,115.21,;8.08,114.03,;-7.39,73.53,;-7.03,72.35,;-6.55,74.43,;-15.36,62.8,;-16.28,64.04,;-17.82,63.84,;-18.42,62.43,;-17.49,61.18,;-15.96,61.39,;-18.76,65.06,;-19.98,64.9,;-19.51,66.04,;-18.29,66.2,)| 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	6.5	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