Reaction Details
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ALK tyrosine kinase receptor
Ligand
BDBM50396270
Substrate
n/a
Meas. Tech.
ChEMBL_863887 (CHEMBL2176371)
IC50
2±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 More Info.:
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:
BDBM50396270
Synonyms:
CHEMBL2172319
Type:
Small organic molecule
Emp. Form.:
C33H43F2N5O3
Mol. Mass.:
595.723
SMILES:
CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(46.48,-42.35,;44.97,-42.04,;44.49,-40.57,;43.95,-43.18,;42.44,-42.87,;41.41,-44.01,;41.96,-41.4,;40.45,-41.08,;39.98,-39.63,;41.01,-38.48,;42.51,-38.79,;42.99,-40.25,;40.52,-37.02,;41.43,-35.76,;42.97,-35.75,;43.73,-34.42,;42.95,-33.09,;45.26,-34.4,;46.02,-33.07,;47.56,-33.05,;48.34,-34.39,;49.88,-34.38,;47.58,-35.72,;48.36,-37.05,;46.04,-35.73,;40.51,-34.51,;39.04,-35,;37.7,-34.24,;36.37,-35.01,;36.37,-36.55,;35.04,-37.32,;33.7,-36.55,;33.71,-35.01,;32.39,-34.24,;31.05,-35,;31.05,-36.54,;32.38,-37.32,;29.71,-34.22,;28.94,-32.89,;30.48,-32.88,;28.38,-34.99,;37.7,-37.32,;39.04,-36.55,)|
Structure:
