Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18050
Substrate
BDBM18044
Meas. Tech.
In Vitro Inhibition Assay
pH
7±n/a
Temperature
298.15±n/a K
IC50
24±21 nM
Citation
 Joska, TM; Anderson, AC Structure-activity relationships of Bacillus cereus and Bacillus anthracis dihydrofolate reductase: toward the identification of new potent drug leads. Antimicrob Agents Chemother 50:3435-43 (2006) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Dihydrofolate Reductase (DHFR) | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
19144.66
Organism:
Bacillus cereus (ATCC 14579)
Description:
Q81E04
Residue:
162
Sequence:
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVVHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEIDMTNWKEIFVEKGLTDEKNPYTYYYHVYEKQQ
  
Inhibitor
Name:
BDBM18050
Synonyms:
2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid | CHEMBL34259 | MTX | Methotrexate | cid_126941
Type:
Small organic molecule
Emp. Form.:
C20H22N8O5
Mol. Mass.:
454.4393
SMILES:
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Structure:
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Substrate
Name:
BDBM18044
Synonyms:
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | (S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
C19H21N7O6
Mol. Mass.:
443.4133
SMILES:
Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27|
Structure:
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