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Target
Hexokinase-1
Ligand
BDBM50169017
Substrate
n/a
Meas. Tech.
ChEMBL_1577557 (CHEMBL3807033)
IC50
40±n/a nM
Citation
 Lin, H; Zeng, J; Xie, R; Schulz, MJ; Tedesco, R; Qu, J; Erhard, KF; Mack, JF; Raha, K; Rendina, AR; Szewczuk, LM; Kratz, PM; Jurewicz, AJ; Cecconie, T; Martens, S; McDevitt, PJ; Martin, JD; Chen, SB; Jiang, Y; Nickels, L; Schwartz, BJ; Smallwood, A; Zhao, B; Campobasso, N; Qian, Y; Briand, J; Rominger, CM; Oleykowski, C; Hardwicke, MA; Luengo, JI Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. ACS Med Chem Lett 7:217-22 (2016) [PubMed]  Article 
Target
Name:
Hexokinase-1
Synonyms:
Brain form hexokinase | HK I | HK1 | HXK1_HUMAN | Hexokinase type I | Hexokinase-1 | hexokinase-1 isoform HKI
Type:
PROTEIN
Mol. Mass.:
102488.34
Organism:
Homo sapiens (Human)
Description:
EBI_11382
Residue:
917
Sequence:
MIAAQLLAYYFTELKDDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATVKMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEVYDTPENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQSKIDEAILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTVGTMMTCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEWGAFGDDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILVKMAKEGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGVEPSDDDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVGVDGSLYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAYRLAEQHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKMLPSFVRRTPDGTENGDFLALDLGGTNFRVLLVKIRSGKKRTVEMHNKIYAIPIEIMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSLDAGILITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGTMMTCAYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGAFGDNGCLDDIRTHYDRLVDEYSLNAGKQRYEKMISGMYLGEIVRNILIDFTKKGFLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNSTCDDSILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVDGTLYKLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRLRTEASS
  
Inhibitor
Name:
BDBM50169017
Synonyms:
CHEMBL3804930
Type:
Small organic molecule
Emp. Form.:
C21H19F3N2O6
Mol. Mass.:
452.3806
SMILES:
OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)[C@@H](O)[C@@H]1O |r|
Structure:
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