Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50438436
Substrate
n/a
Meas. Tech.
ChEMBL_975943 (CHEMBL2415592)
IC50
24000±n/a nM
Citation
 Hassan, GS; El-Messery, SM; Al-Omary, FA; Al-Rashood, ST; Shabayek, MI; Abulfadl, YS; Habib, el-SE; El-Hallouty, SM; Fayad, W; Mohamed, KM; El-Menshawi, BS; El-Subbagh, HI Nonclassical antifolates, part 4. 5-(2-aminothiazol-4-yl)-4-phenyl-4H-1,2,4-triazole-3-thiols as a new class of DHFR inhibitors: synthesis, biological evaluation and molecular modeling study. Eur J Med Chem 66:135-45 (2013) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
DHFR | DYR_BOVIN | Dihydrofolate reductase | Dihydrofolate reductase (DHFR)
Type:
Enzyme
Mol. Mass.:
21603.71
Organism:
Bos taurus (Cattle)
Description:
P00376
Residue:
187
Sequence:
MVRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFQYFQRMTTVSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPKGAHFLAKSLDDALELIEDPELTNKVDVVWIVGGSSVYKEAMNKPGHVRLFVTRIMQEFESDAFFPEIDFEKYKLLPEYPGVPLDVQEEKGIKYKFEVYEKNN
  
Inhibitor
Name:
BDBM50438436
Synonyms:
CHEMBL2414375
Type:
Small organic molecule
Emp. Form.:
C12H11N5OS2
Mol. Mass.:
305.379
SMILES:
COc1ccccc1-n1c(n[nH]c1=S)-c1csc(N)n1 |(26.2,-4.75,;27.54,-5.52,;27.54,-7.06,;26.21,-7.83,;26.21,-9.37,;27.55,-10.14,;28.88,-9.37,;28.88,-7.82,;30.21,-7.05,;31.67,-7.55,;32.58,-6.31,;31.69,-5.05,;30.22,-5.52,;28.98,-4.6,;32.12,-9.01,;31.19,-10.25,;32.09,-11.5,;33.56,-11.04,;34.79,-11.96,;33.57,-9.5,)|
Structure:
Search PDB for entries with ligand similarity: