Reaction Details Report a problem with these data
Target
Phosphotransferase
Ligand
BDBM43838
Substrate
n/a
Meas. Tech.
Inhibition Assay
Temperature
298.15±0 K
Ki
3.0e+4± 5e+2 nM
IC50
3000000±0.0 nM
Citation
 Willson, M; Sanejouand, YH; Perie, J; Hannaert, V; Opperdoes, F Sequencing, modeling, and selective inhibition of Trypanosoma brucei hexokinase. Chem Biol 9:839-47 (2002) [PubMed]  Article 
Target
Name:
Phosphotransferase
Synonyms:
Hexokinase
Type:
Protein
Mol. Mass.:
51306.14
Organism:
Trypanosoma brucei
Description:
Q38C42
Residue:
471
Sequence:
MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFGFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK
  
Inhibitor
Name:
BDBM43838
Synonyms:
4-O-[5-bromo-2-cyclopropyl-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 1-O-methyl butanedioate | CMLD004038 | Glucosamine derivative, 11 | MLS000438679 | O4-[5-bromanyl-2-cyclopropyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate | SMR000452728 | butanedioic acid O4-[5-bromo-2-cyclopropyl-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-7-isoquinolinyl] ester O1-methyl ester | cid_16759689 | succinic acid O4-[5-bromo-2-cyclopropyl-6,8-diketo-3-(4-methoxyphenyl)-7-methyl-7-isoquinolyl] ester O1-methyl ester
Type:
Small organic molecule
Emp. Form.:
C25H24BrNO7
Mol. Mass.:
530.365
SMILES:
COC(=O)CCC(=O)OC1(C)C(=O)C(Br)=C2C=C(N(C=C2C1=O)C1CC1)c1ccc(OC)cc1 |c:16,19,t:14|
Structure:
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