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Target
Glycogen synthase kinase-3 beta
Ligand
BDBM50614533
Substrate
n/a
Meas. Tech.
ChEMBL_2297648
IC50
5.5±n/a nM
Citation
 Yu, Y; Huang, J; He, H; Han, J; Ye, G; Xu, T; Sun, X; Chen, X; Ren, X; Li, C; Li, H; Huang, W; Liu, Y; Wang, X; Gao, Y; Cheng, N; Guo, N; Chen, X; Feng, J; Hua, Y; Liu, C; Zhu, G; Xie, Z; Yao, L; Zhong, W; Chen, X; Liu, W; Li, H Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. ACS Med Chem Lett 14:297-304 (2023) [PubMed]
Target
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:
BDBM50614533
Synonyms:
CHEMBL5267053
Type:
Small organic molecule
Emp. Form.:
C19H23N5O3
Mol. Mass.:
369.4176
SMILES:
O=C1N[C@H]2C[C@@H](C2)OCc2cccc(Nc3cc([nH]n3)[C@H]3CC[C@H](C3)O1)n2 |r,wU:3.2,wD:20.21,23.27,5.7,(7.26,-1.73,;5.36,-1.73,;4.16,-3.17,;1.23,-3.1,;-.12,-3.88,;-.89,-2.55,;.46,-1.77,;-2.38,-2.15,;-3.87,-2.54,;-4.95,-1.44,;-6.49,-1.44,;-7.26,-.12,;-6.5,1.22,;-4.95,1.22,;-4.18,2.55,;-2.64,2.55,;-1.61,1.41,;-.21,2.03,;-.37,3.56,;-1.87,3.88,;1.06,1.19,;.89,-.34,;2.29,-.99,;3.33,.15,;2.57,1.49,;4.83,-.19,;-4.18,-.12,)|
Structure:
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