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Target
Glycogen synthase kinase-3
Ligand
BDBM50025647
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:
BDBM50025647
Synonyms:
CHEMBL3335148
Type:
Small organic molecule
Emp. Form.:
C23H32N6O3
Mol. Mass.:
440.5386
SMILES:
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(cc1)N1CCN(C)CC1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.69,;32.76,-20.37,;33.51,-19.02,;35.05,-19,;35.84,-20.33,;32.73,-17.69,;33.48,-16.35,;32.69,-15.03,;31.15,-15.04,;30.37,-13.72,;30.4,-16.39,;31.19,-17.71,)|
Structure:
Search PDB for entries with ligand similarity: