Target
Dihydrofolate reductase
Ligand
BDBM50438442
Substrate
n/a
Meas. Tech.
ChEMBL_975943 (CHEMBL2415592)
IC50
8000±n/a nM
Citation
 Hassan, GSEl-Messery, SMAl-Omary, FAAl-Rashood, STShabayek, MIAbulfadl, YSHabib, el-SEEl-Hallouty, SMFayad, WMohamed, KMEl-Menshawi, BSEl-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:
BDBM50438442
Synonyms:
CHEMBL2414365
Type:
Small organic molecule
Emp. Form.:
C17H17N5O4S2
Mol. Mass.:
419.478
SMILES:
COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(n1)N(C(C)=O)C(C)=O |(3.25,-7.69,;4.59,-8.46,;5.92,-7.69,;7.26,-8.46,;8.59,-7.69,;8.59,-6.14,;7.25,-5.37,;7.25,-3.83,;5.91,-3.07,;5.92,-6.14,;9.92,-5.37,;11.38,-5.86,;12.3,-4.62,;11.4,-3.37,;9.93,-3.83,;8.69,-2.92,;11.83,-7.33,;10.91,-8.56,;11.8,-9.82,;13.27,-9.36,;13.28,-7.81,;14.51,-10.27,;14.33,-11.8,;15.57,-12.72,;12.92,-12.42,;15.92,-9.66,;17.16,-10.57,;16.09,-8.13,)|
Structure:
Search PDB for entries with ligand similarity: