Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18046
Substrate
BDBM18044
Meas. Tech.
Enzyme Inhibition Assay
pH
6.4±n/a
Temperature
303.15±n/a K
IC50
23±n/a nM
Citation
 Whitlow, M; Howard, AJ; Stewart, D; Hardman, KD; Chan, JH; Baccanari, DP; Tansik, RL; Hong, JS; Kuyper, LF X-Ray crystal structures of Candida albicans dihydrofolate reductase: high resolution ternary complexes in which the dihydronicotinamide moiety of NADPH is displaced by an inhibitor. J Med Chem 44:2928-32 (2001) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
DFR1 | DYR_CANAX | Dihydrofolate Reductase (DHFR) | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
22141.77
Organism:
Candida albicans
Description:
C. albicans DHFR was expressed in E. coli BL21, and purified to homogeneity.
Residue:
192
Sequence:
MSKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENKIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
  
Inhibitor
Name:
BDBM18046
Synonyms:
5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, 1 | 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE | 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine | 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine, 2c | CHEMBL83547 | GW578
Type:
Small organic molecule
Emp. Form.:
C15H14N4S
Mol. Mass.:
282.363
SMILES:
Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Structure:
Search PDB for entries with ligand similarity:
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:
Search PDB for entries with ligand similarity: