Target
Hexokinase-1
Ligand
BDBM50169040
Substrate
n/a
Meas. Tech.
ChEMBL_1577557 (CHEMBL3807033)
IC50
10000±n/a nM
Citation
 Lin, HZeng, JXie, RSchulz, MJTedesco, RQu, JErhard, KFMack, JFRaha, KRendina, ARSzewczuk, LMKratz, PMJurewicz, AJCecconie, TMartens, SMcDevitt, PJMartin, JDChen, SBJiang, YNickels, LSchwartz, BJSmallwood, AZhao, BCampobasso, NQian, YBriand, JRominger, CMOleykowski, CHardwicke, MALuengo, 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:
BDBM50169040
Synonyms:
CHEMBL3804874
Type:
Small organic molecule
Emp. Form.:
C18H19Cl2N3O10S2
Mol. Mass.:
572.394
SMILES:
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)[N+]([O-])=O |r|
Structure:
Search PDB for entries with ligand similarity: