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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM50363993'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Aurora kinase A


(Homo sapiens (Human))
BDBM50363993
PNG
(CHEMBL1950044)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O |r,wU:61.69,8.8,4.3,19.20,30.35,47.49,wD:37.39,43.73,(42.83,.75,;42.77,-.8,;44.08,-1.62,;41.41,-1.51,;41.35,-3.05,;39.94,-3.69,;38.6,-2.92,;38.6,-1.37,;37.27,-3.68,;35.92,-2.92,;35.91,-1.38,;37.24,-.6,;37.22,.94,;35.87,1.7,;34.55,.9,;34.57,-.64,;37.31,-5.17,;35.95,-5.94,;34.63,-5.16,;35.93,-7.51,;34.59,-8.27,;33.26,-7.48,;31.92,-8.24,;30.59,-7.46,;30.6,-5.92,;29.27,-5.14,;31.95,-5.16,;37.29,-8.3,;37.29,-9.84,;38.62,-10.61,;35.94,-10.61,;34.48,-10.14,;33.58,-11.39,;34.48,-12.63,;35.95,-12.15,;37.28,-12.92,;38.62,-12.15,;37.28,-14.47,;35.94,-15.23,;38.61,-15.24,;39.95,-14.47,;41.29,-15.24,;42.63,-14.47,;43.96,-15.24,;44.72,-13.91,;43.94,-12.57,;42.4,-12.58,;44.7,-11.24,;46.24,-11.23,;47.03,-12.55,;46.42,-13.96,;47.57,-14.99,;48.89,-14.2,;50.35,-14.67,;51.49,-13.63,;51.15,-12.13,;49.69,-11.68,;48.57,-12.7,;43.92,-9.9,;43.48,-7.49,;41.98,-7.47,;43.77,-6.03,;44.86,-5.16,;44.35,-3.84,;42.95,-3.93,;42.59,-5.27,;42.6,-3.74,;43.92,-2.95,;44.73,-16.58,;46.27,-16.58,;43.96,-17.92,;44.73,-19.26,;43.97,-20.59,;44.73,-21.93,;42.42,-20.59,)|
Show InChI InChI=1S/C50H70N14O9S2/c1-28(2)21-37-49(73)64-20-10-17-40(64)47(71)60-36(23-30-24-56-33-14-7-6-13-31(30)33)45(69)62-38(42(66)57-25-41(52)65)27-75-74-26-32(51)48(72)63-19-9-16-39(63)46(70)58-34(15-8-18-55-50(53)54)43(67)59-35(44(68)61-37)22-29-11-4-3-5-12-29/h3-7,11-14,24,28,32,34-40,56H,8-10,15-23,25-27,51H2,1-2H3,(H2,52,65)(H,57,66)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,53,54,55)/t32-,34-,35-,36-,37-,38-,39-,40-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
BindingDB Entry DOI: 10.7270/Q2VD6ZXG
More data for this
Ligand-Target Pair