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Target
Phosphotransferase
Ligand
BDBM50422784
Substrate
n/a
Meas. Tech.
ChEMBL_330068 (CHEMBL865780)
IC50
3311311214826±n/a nM
Citation
 Hudock, MP; Sanz-Rodríguez, CE; Song, Y; Chan, JM; Zhang, Y; Odeh, S; Kosztowski, T; Leon-Rossell, A; Concepción, JL; Yardley, V; Croft, SL; Urbina, JA; Oldfield, E Inhibition of Trypanosoma cruzi hexokinase by bisphosphonates. J Med Chem 49:215-23 (2006) [PubMed]  Article 
Target
Name:
Phosphotransferase
Synonyms:
Hexokinase
Type:
PROTEIN
Mol. Mass.:
52180.94
Organism:
Trypanosoma cruzi
Description:
ChEMBL_330068
Residue:
471
Sequence:
MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK
  
Inhibitor
Name:
BDBM50422784
Synonyms:
CHEMBL202390
Type:
Small organic molecule
Emp. Form.:
C9H17N2O7P2
Mol. Mass.:
327.1875
SMILES:
C[N+](C)=c1ccn(CC(O)(P(O)(O)=O)P(O)(O)=O)cc1 |(18.73,-7.4,;19.81,-8.49,;19.41,-9.97,;21.3,-8.1,;21.71,-6.6,;23.2,-6.21,;24.28,-7.32,;25.78,-6.92,;27.11,-7.69,;28.44,-8.45,;27.88,-6.35,;29.21,-7.11,;26.54,-5.59,;28.63,-5.02,;26.35,-9.02,;27.69,-9.79,;25.02,-8.25,;25.57,-10.35,;23.88,-8.8,;22.4,-9.19,)|
Structure:
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