Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM25825
Substrate
n/a
Meas. Tech.
ChEMBL_588095 (CHEMBL1044821)
IC50
41±n/a nM
Citation
 Paulsen, JL; Liu, J; Bolstad, DB; Smith, AE; Priestley, ND; Wright, DL; Anderson, AC In vitro biological activity and structural analysis of 2,4-diamino-5-(2'-arylpropargyl)pyrimidine inhibitors of Candida albicans. Bioorg Med Chem 17:4866-72 (2009) [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:
BDBM25825
Synonyms:
5-(3-{4-[2,6-bis(propan-2-yl)phenyl]-3-methoxyphenyl}but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine | propargyl-based inhibitor, 17d (+/-)
Type:
Small organic molecule
Emp. Form.:
C28H34N4O
Mol. Mass.:
442.5958
SMILES:
COc1cc(ccc1-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N |(.48,.72,;1.82,1.49,;1.82,3.03,;.49,3.8,;.49,5.34,;1.82,6.11,;3.15,5.34,;3.15,3.8,;4.49,3.03,;5.82,3.8,;7.15,3.03,;7.15,1.49,;5.82,.72,;4.49,1.49,;3.4,.4,;3.4,-1.14,;1.86,.4,;5.82,5.34,;7.15,6.11,;4.49,6.11,;-.85,6.11,;-.85,7.65,;-2.18,5.34,;-3.52,4.57,;-4.85,3.8,;-4.85,2.26,;-3.52,1.49,;-6.18,1.49,;-7.52,2.26,;-8.85,1.49,;-7.52,3.8,;-6.18,4.57,;-6.18,6.11,)|
Structure:
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