Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50448743
Substrate
n/a
Meas. Tech.
ChEMBL_1298221 (CHEMBL3130226)
Ki
0.010000±n/a nM
Citation
 Lam, T; Hilgers, MT; Cunningham, ML; Kwan, BP; Nelson, KJ; Brown-Driver, V; Ong, V; Trzoss, M; Hough, G; Shaw, KJ; Finn, J Structure-based design of new dihydrofolate reductase antibacterial agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines. J Med Chem 57:651-68 (2014) [PubMed]  Article 
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:
BDBM50448743
Synonyms:
CHEMBL3128015
Type:
Small organic molecule
Emp. Form.:
C21H17ClN6S
Mol. Mass.:
420.918
SMILES:
Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(30.8,-13.77,;31.28,-12.3,;30.26,-11.15,;30.74,-9.7,;29.97,-8.37,;31,-7.23,;30.69,-5.71,;31.73,-4.57,;30.96,-3.22,;29.45,-3.54,;29.28,-5.08,;32.41,-7.85,;33.74,-7.09,;35.08,-7.86,;36.41,-7.08,;37.74,-7.85,;39.08,-7.07,;40.42,-7.84,;39.07,-5.53,;37.73,-4.77,;37.73,-3.23,;36.41,-5.54,;35.07,-4.77,;33.74,-5.55,;32.96,-4.2,;32.25,-9.38,;33.27,-10.52,;32.79,-11.98,;33.82,-13.13,)|
Structure:
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