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Target
ALK tyrosine kinase receptor
Ligand
BDBM50396269
Substrate
n/a
Meas. Tech.
ChEMBL_863887 (CHEMBL2176371)
IC50
3±n/a nM
Citation
 Lewis, RT; Bode, CM; Choquette, DM; Potashman, M; Romero, K; Stellwagen, JC; Teffera, Y; Moore, E; Whittington, DA; Chen, H; Epstein, LF; Emkey, R; Andrews, PS; Yu, VL; Saffran, DC; Xu, M; Drew, A; Merkel, P; Szilvassy, S; Brake, 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 
Target
Name:
ALK tyrosine kinase receptor
Synonyms:
ALK | ALK tyrosine kinase receptor (ALK) | ALK_HUMAN | Anaplastic lymphoma kinase | CD_antigen: CD246
Type:
Protein
Mol. Mass.:
176453.10
Organism:
Homo sapiens (Human)
Description:
Q9UM73
Residue:
1620
Sequence:
MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP
  
Inhibitor
Name:
BDBM50396269
Synonyms:
CHEMBL2172320
Type:
Small organic molecule
Emp. Form.:
C34H43FN6O3
Mol. Mass.:
602.742
SMILES:
CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(c2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.82,-55.64,;20.32,-55.32,;19.84,-53.86,;19.29,-56.47,;17.78,-56.15,;16.75,-57.3,;17.3,-54.69,;15.8,-54.37,;15.32,-52.91,;16.35,-51.77,;17.85,-52.07,;18.33,-53.54,;15.86,-50.31,;16.77,-49.05,;18.31,-49.04,;19.07,-47.7,;18.29,-46.37,;20.61,-47.69,;21.36,-46.35,;22.9,-46.34,;23.66,-45,;23.68,-47.67,;22.92,-49.01,;21.38,-49.02,;23.7,-50.33,;24.47,-51.66,;15.85,-47.8,;14.38,-48.28,;13.04,-47.52,;11.71,-48.29,;11.71,-49.84,;10.38,-50.6,;9.05,-49.83,;9.05,-48.29,;7.73,-47.52,;6.39,-48.29,;6.39,-49.83,;7.72,-50.61,;5.05,-47.51,;4.28,-46.17,;5.82,-46.16,;3.72,-48.27,;13.05,-50.61,;14.39,-49.84,)|
Structure:
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