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Target
ALK tyrosine kinase receptor
Ligand
BDBM50396252
Substrate
n/a
Meas. Tech.
ChEMBL_863883 (CHEMBL2176367)
IC50
4±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:
BDBM50396252
Synonyms:
CHEMBL2172332
Type:
Small organic molecule
Emp. Form.:
C27H30FN7O2
Mol. Mass.:
503.5712
SMILES:
CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(Cn3cncn3)cc12 |r,wU:9.12,6.5,(41,-11.39,;39.49,-11.07,;39.02,-9.61,;38.47,-12.22,;36.96,-11.9,;35.93,-13.04,;36.48,-10.43,;34.97,-10.12,;34.49,-8.66,;35.53,-7.51,;37.03,-7.82,;37.51,-9.29,;35.04,-6.05,;35.95,-4.79,;37.49,-4.78,;38.25,-3.44,;37.47,-2.11,;39.79,-3.44,;40.56,-4.76,;42.1,-4.75,;42.86,-3.42,;44.4,-3.4,;42.08,-2.08,;40.54,-2.1,;35.03,-3.54,;33.55,-4.03,;32.22,-3.27,;30.89,-4.04,;30.89,-5.58,;29.55,-6.35,;28.22,-5.58,;28.07,-4.05,;26.56,-3.73,;25.79,-5.06,;26.82,-6.21,;32.22,-6.35,;33.56,-5.58,)|
Structure:
Search PDB for entries with ligand similarity: