Reaction Details Report a problem with these data
Target
ALK tyrosine kinase receptor
Ligand
BDBM50396262
Substrate
n/a
Meas. Tech.
ChEMBL_863887 (CHEMBL2176371)
IC50
5±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:
BDBM50396262
Synonyms:
CHEMBL2172322
Type:
Small organic molecule
Emp. Form.:
C30H39N5O4S
Mol. Mass.:
565.727
SMILES:
OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)|
Structure:
Search PDB for entries with ligand similarity: