Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50335533
Substrate
n/a
Meas. Tech.
ChEMBL_710363 (CHEMBL1653324)
IC50
170±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:
BDBM50335533
Synonyms:
(E)-1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one | CHEMBL1652304
Type:
Small organic molecule
Emp. Form.:
C28H32N6O3
Mol. Mass.:
500.5921
SMILES:
CCCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:6|
Structure:
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