Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50196321
Substrate
n/a
Meas. Tech.
ChEMBL_1618320 (CHEMBL3860489)
IC50
3000±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:
BDBM50196321
Synonyms:
CHEMBL3938255
Type:
Small organic molecule
Emp. Form.:
C27H28N2O6S
Mol. Mass.:
508.586
SMILES:
COc1ccc(c(OC)c1)-n1c(SCc2cc(OC)c(OC)c(OC)c2)nc2ccc(C)cc2c1=O |(139.75,-46.67,;138.41,-45.91,;137.08,-46.69,;137.09,-48.23,;135.76,-49.01,;134.42,-48.24,;134.41,-46.71,;133.07,-45.95,;133.05,-44.41,;135.73,-45.93,;133.1,-49.02,;133.11,-50.56,;134.44,-51.33,;134.45,-52.87,;135.78,-53.63,;135.78,-55.17,;137.12,-55.94,;137.12,-57.48,;138.46,-58.24,;138.45,-55.16,;139.79,-55.93,;141.12,-55.15,;138.44,-53.62,;139.77,-52.84,;139.76,-51.3,;137.1,-52.86,;131.77,-51.34,;130.44,-50.57,;129.1,-51.35,;127.77,-50.58,;127.77,-49.04,;126.44,-48.27,;129.1,-48.26,;130.43,-49.03,;131.76,-48.26,;131.75,-46.72,)|
Structure:
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