Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM131846
Substrate
n/a
Meas. Tech.
Inhibition Assay
Ki
0.019±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:
BDBM131846
Synonyms:
US8835445, 24
Type:
Small organic molecule
Emp. Form.:
C21H19N7O2S
Mol. Mass.:
433.486
SMILES:
COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1C |(1.28,-3.4,;-.18,-3.87,;-1.33,-2.84,;-1.01,-1.34,;-2.15,-.31,;-2.15,1.23,;-3.62,1.71,;-4.52,.46,;-3.62,-.78,;-3.94,-2.29,;-2.79,-3.32,;-3.11,-4.82,;-1.97,-5.85,;-4.39,3.04,;-3.48,4.29,;-4.39,5.54,;-5.85,5.06,;-5.85,3.52,;-.82,2,;.52,1.23,;1.85,2,;3.18,1.23,;4.52,2,;5.85,1.23,;4.52,3.54,;3.18,4.31,;3.18,5.85,;1.85,3.54,;.52,4.31,;-.82,3.54,;-2.15,4.31,)|
Structure:
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