Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50095890
Substrate
n/a
Meas. Tech.
ChEMBL_710363 (CHEMBL1653324)
IC50
102000±n/a nM
Citation
 Bourne, CR; Bunce, RA; Bourne, PC; Berlin, KD; Barrow, EW; Barrow, WW Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity. Antimicrob Agents Chemother 53:3065-73 (2009) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Dihydrofolate Reductase (DHFR) | baDHFR
Type:
Enzyme
Mol. Mass.:
19120.62
Organism:
Bacillus anthracis
Description:
baDHFR was expressed in E. coli BL21, and purified to homogeneity.
Residue:
162
Sequence:
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
  
Inhibitor
Name:
BDBM50095890
Synonyms:
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol | 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol | CHEMBL716 | QUETIAPINE
Type:
Small organic molecule
Emp. Form.:
C21H25N3O2S
Mol. Mass.:
383.507
SMILES:
OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Structure:
Search PDB for entries with ligand similarity: