Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50448744
Substrate
n/a
Meas. Tech.
Inhibition Assay
Ki
0.016±n/a nM
Citation
 Chen, Z; Creighton, CJ; Cunningham, M; Finn, J; Hilgers, M; Jung, M; Kohnen, LA; Lam, T; Li, X; Stidham, M; Tari, L; Trzoss, M; Zhang, J Dihydrofolate reductase inhibitors US Patent  US8835445 Publication Date 9/16/2014 
Target
Name:
Dihydrofolate reductase
Synonyms:
DYR_STAAU | Dihydrofolate Reductase (DHFR) | Dihydrofolate reductase | Dihydrofolate reductase (DfrB) | Tetrahydrofolate dehydrogenase | folA
Type:
Enzyme
Mol. Mass.:
18249.71
Organism:
Staphylococcus aureus
Description:
n/a
Residue:
159
Sequence:
MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK
  
Inhibitor
Name:
BDBM50448744
Synonyms:
CHEMBL3128014 | US8835445, 25 | US8835445, 34
Type:
Small organic molecule
Emp. Form.:
C20H16ClN7S
Mol. Mass.:
421.906
SMILES:
Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)|
Structure:
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