Ki Summary new BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetGlycogen synthase kinase-3
LigandBDBM50067539
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1465689
Ki 1100±n/a nM
Citation Boyd MJBandarage UKBennett HByrn RRDavies IGu WJacobs MLedeboer MWLedford BLeeman JRPerola EWang TBennani YClark MPCharifson 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
More Info.:Get all data from this article,  Assay Method
 
Glycogen synthase kinase-3
Name:Glycogen synthase kinase-3
Synonyms:n/a
Type:n/a
Mol. Mass.:n/a
Description:ASSAY_ID of ChEMBL is 631600
Components:This complex has 2 components.
Component 1
Name:Glycogen synthase kinase-3
Synonyms:GSK-3 alpha | GSK3A | Glycogen synthase kinase 3 alpha (GSKalpha) | Glycogen synthase kinase-3 alpha | Glycogen synthase kinase-3 alpha (GSK3 Alpha) | Glycogen synthase kinase-3 alpha (GSK3A) | 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:
MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGV
GASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYT
DIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFY
SSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGV
CHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSS
IDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIK
AHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLP
PLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLT
NSS
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
Component 2
Name:Glycogen synthase kinase-3 beta
Synonyms:GSK-3 beta | GSK-3, beta | 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:
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTK
VIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSG
EKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR
DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV
WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHP
WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALF
NFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50067539
n/a
NameBDBM50067539
Synonyms:CHEMBL3401989
TypeSmall organic molecule
Emp. Form.C22H21F2N7O
Mol. Mass.437.4452
SMILESCc1nnc(o1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:6.6,wD:13.16,(7.33,-.85,;6.11,-.67,;5.4,.7,;3.88,.44,;3.68,-1.07,;5.04,-1.77,;2.26,-1.79,;2.12,-3.4,;.73,-4.07,;-.57,-3.2,;-.48,-1.66,;.83,-1.64,;.86,-3.35,;.93,-.96,;.98,.59,;-.32,1.41,;-.27,2.95,;-1.57,3.76,;-2.93,3.04,;-2.99,1.5,;-1.68,.68,;-1.73,-.55,;-1.52,5.3,;-2.72,6.2,;-2.2,7.65,;-.67,7.61,;.39,8.73,;1.9,8.35,;2.32,6.87,;3.52,6.58,;1.24,5.75,;-.25,6.13,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: