Reaction Details Report a problem with these data
Target
Glycogen synthase kinase-3
Ligand
BDBM50067534
Substrate
n/a
Meas. Tech.
ChEMBL_1465689 (CHEMBL3405276)
Ki
1200±n/a nM
Citation
 Boyd, MJ; Bandarage, UK; Bennett, H; Byrn, RR; Davies, I; Gu, W; Jacobs, M; Ledeboer, MW; Ledford, B; Leeman, JR; Perola, E; Wang, T; Bennani, Y; Clark, MP; Charifson, PS Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg Med Chem Lett 25:1990-4 (2015) [PubMed]  Article 
Target
Name:
Glycogen synthase kinase-3
Synonyms:
Glycogen synthase kinase-3 alpha/beta
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2193535
Components:
This complex has 2 components.
Component 1
Name:
Glycogen synthase kinase-3 alpha
Synonyms:
GSK-3 alpha | GSK3A | GSK3A_HUMAN | Glycogen synthase kinase 3 alpha (GSKalpha) | Glycogen synthase kinase-3 | Glycogen synthase kinase-3 alpha | Glycogen synthase kinase-3 alpha (GSK3 Alpha) | Glycogen synthase kinase-3 alpha (GSK3A) | Glycogen synthase kinase-3 alpha (GSK3alpha)
Type:
Enzyme
Mol. Mass.:
50991.79
Organism:
Homo sapiens (Human)
Description:
P49840
Residue:
483
Sequence:
MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS
  
Component 2
Name:
Glycogen synthase kinase-3 beta
Synonyms:
GSK-3 beta | GSK-3, beta | GSK3B | GSK3B_HUMAN | Glycogen synthase kinase 3 beta (GSK3B) | Glycogen synthase kinase 3-beta (GSK3B) | Glycogen synthase kinase-3 beta (GSK-3B) | Glycogen synthase kinase-3 beta (GSK3 Beta) | Glycogen synthase kinase-3 beta (GSK3B) | Glycogen synthase kinase-3B (GSK-3B) | Glycogen synthase kinase-3beta (GSK3B) | Serine/threonine-protein kinase GSK3B
Type:
Enzyme
Mol. Mass.:
46756.38
Organism:
Homo sapiens (Human)
Description:
P49841
Residue:
420
Sequence:
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
  
Inhibitor
Name:
BDBM50067534
Synonyms:
CHEMBL3401985
Type:
Small organic molecule
Emp. Form.:
C22H21F2N7O
Mol. Mass.:
437.4452
SMILES:
Oc1cc([nH]n1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:6.6,wD:13.16,(7.34,-.85,;6.12,-.67,;5.04,-1.77,;3.68,-1.07,;3.89,.44,;5.4,.7,;2.26,-1.79,;2.13,-3.4,;.73,-4.07,;-.57,-3.2,;-.48,-1.66,;.83,-1.64,;.86,-3.36,;.93,-.96,;.98,.59,;-.32,1.41,;-.27,2.95,;-1.58,3.76,;-2.94,3.04,;-2.99,1.5,;-1.68,.69,;-1.73,-.55,;-1.52,5.3,;-2.72,6.2,;-2.21,7.66,;-.67,7.61,;.39,8.73,;1.9,8.35,;2.32,6.88,;3.52,6.58,;1.25,5.75,;-.25,6.14,)|
Structure:
Search PDB for entries with ligand similarity: