Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50196301
Substrate
n/a
Meas. Tech.
ChEBML_1618320
IC50
800±n/a nM
Citation
 El-Messery, SM; Hassan, GS; Nagi, MN; Habib, EE; Al-Rashood, ST; El-Subbagh, HI Synthesis, biological evaluation and molecular modeling study of some new methoxylated 2-benzylthio-quinazoline-4(3H)-ones as nonclassical antifolates. Bioorg Med Chem Lett 26:4815-4823 (2016) [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:
BDBM50196301
Synonyms:
CHEMBL3919828
Type:
Small organic molecule
Emp. Form.:
C27H28N2O7S
Mol. Mass.:
524.585
SMILES:
COc1cc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2OC)cc(OC)c1OC |(172.01,-66.51,;170.67,-65.74,;170.67,-64.2,;169.33,-63.44,;169.33,-61.9,;168,-61.14,;167.99,-59.6,;166.65,-58.83,;165.32,-59.61,;163.98,-58.84,;162.65,-59.62,;161.32,-58.85,;159.98,-59.61,;158.65,-58.84,;161.32,-57.3,;159.98,-56.53,;159.98,-54.99,;162.65,-56.53,;163.98,-57.29,;165.31,-56.52,;165.3,-54.98,;166.65,-57.28,;167.97,-56.51,;169.31,-57.27,;170.64,-56.5,;170.63,-54.95,;169.28,-54.19,;167.96,-54.97,;166.62,-54.22,;166.6,-52.68,;170.65,-61.12,;171.99,-61.88,;173.32,-61.1,;173.31,-59.56,;172,-63.43,;173.34,-64.19,;174.67,-63.42,)|
Structure:
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