Ki Summary new BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetALK tyrosine kinase receptor
LigandBDBM50396265
Substrate/Competitorn/a
Meas. Tech.ChEMBL_863887
IC50 3±n/a nM
Citation Lewis RTBode CMChoquette DMPotashman MRomero KStellwagen JCTeffera YMoore EWhittington DAChen HEpstein LFEmkey RAndrews PSYu VLSaffran DCXu MDrew AMerkel PSzilvassy SBrake RL The discovery and optimization of a novel class of potent, selective, and orally bioavailable anaplastic lymphoma kinase (ALK) inhibitors with potential utility for the treatment of cancer. J Med Chem 55:6523-40 (2012) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
ALK tyrosine kinase receptor
Name:ALK tyrosine kinase receptor
Synonyms:ALK | ALK tyrosine kinase receptor (ALK) | Anaplastic lymphoma kinase | CD_antigen: CD246
Type:Protein
Mol. Mass.:176453.10
Organism:Homo sapiens (Human)
Description:Q9UM73
Residue:1620
Sequence:
MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVV
PSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEA
RTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQ
GEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDY
FTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQ
MDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGR
YIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFF
ALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYC
NFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFP
APIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPL
LDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNP
NKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPL
KGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGE
DACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLII
AAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGA
TGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFIS
PLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVS
CIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKL
SKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPN
DPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMA
GGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCP
GPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLW
EIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIIL
ERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAA
PPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPT
SLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPS
SLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50396265
n/a
NameBDBM50396265
Synonyms:CHEMBL2172303
TypeSmall organic molecule
Emp. Form.C33H43ClFN5O3
Mol. Mass.612.178
SMILESCC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)c(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.95,-29.19,;19.44,-28.87,;18.97,-27.41,;18.42,-30.02,;16.91,-29.7,;15.88,-30.85,;16.43,-28.24,;14.93,-27.92,;14.45,-26.46,;15.48,-25.32,;16.98,-25.62,;17.46,-27.09,;14.99,-23.85,;15.9,-22.59,;17.44,-22.59,;18.2,-21.25,;17.42,-19.92,;19.74,-21.23,;20.51,-22.57,;22.05,-22.56,;22.81,-21.22,;24.35,-21.21,;22.03,-19.89,;22.79,-18.55,;20.49,-19.9,;14.98,-21.35,;13.51,-21.83,;12.17,-21.07,;10.84,-21.84,;10.84,-23.38,;9.51,-24.15,;8.18,-23.38,;8.18,-21.84,;6.86,-21.07,;5.52,-21.83,;5.52,-23.38,;6.85,-24.16,;4.18,-21.06,;3.41,-19.72,;4.95,-19.71,;2.85,-21.82,;12.18,-24.15,;13.52,-23.38,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: