Target
ALK tyrosine kinase receptor
Ligand
BDBM50396244
Substrate
n/a
Meas. Tech.
ChEMBL_863883 (CHEMBL2176367)
IC50
8±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 
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:
BDBM50396244
Synonyms:
CHEMBL2172307
Type:
Small organic molecule
Emp. Form.:
C30H37FN6O3
Mol. Mass.:
548.6516
SMILES:
CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC[C@H]3C(N)=O)cc12 |r,wU:9.12,6.5,wD:34.37,(44,-11.13,;42.5,-10.81,;42.02,-9.35,;41.47,-11.96,;39.96,-11.64,;38.93,-12.79,;39.48,-10.18,;37.97,-9.86,;37.5,-8.4,;38.53,-7.26,;40.03,-7.56,;40.51,-9.03,;38.04,-5.8,;38.95,-4.53,;40.49,-4.53,;41.25,-3.19,;40.47,-1.86,;42.79,-3.18,;43.56,-4.51,;45.1,-4.5,;45.87,-3.16,;47.41,-3.15,;45.08,-1.83,;43.54,-1.84,;38.03,-3.29,;36.56,-3.77,;35.22,-3.01,;33.89,-3.78,;33.89,-5.32,;32.56,-6.09,;31.22,-5.32,;31.07,-3.79,;29.56,-3.47,;28.79,-4.81,;29.82,-5.95,;29.5,-7.46,;28.04,-7.94,;30.65,-8.49,;35.22,-6.09,;36.57,-5.32,)|
Structure:
Search PDB for entries with ligand similarity: