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Target
Glycogen synthase kinase-3
Ligand
BDBM50025642
Substrate
n/a
Meas. Tech.
ChEMBL_1433002 (CHEMBL3384538)
IC50
<5.0±n/a nM
Citation
 Urich, R; Grimaldi, R; Luksch, T; Frearson, JA; Brenk, R; Wyatt, PG The design and synthesis of potent and selective inhibitors of Trypanosoma brucei glycogen synthase kinase 3 for the treatment of human african trypanosomiasis. J Med Chem 57:7536-49 (2014) [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:
BDBM50025642
Synonyms:
CHEMBL3335143
Type:
Small organic molecule
Emp. Form.:
C18H20F2N4O3
Mol. Mass.:
378.3732
SMILES:
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(F)cc1F |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.24,-17.79,;11.27,-20.47,;12.06,-21.79,;11.31,-23.13,)|
Structure:
Search PDB for entries with ligand similarity: