Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50298821
Substrate
n/a
Meas. Tech.
ChEMBL_588095 (CHEMBL1044821)
IC50
32±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:
BDBM50298821
Synonyms:
(S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)but-1-ynyl)-6-methylpyrimidine-2,4-diamine | CHEMBL577790
Type:
Small organic molecule
Emp. Form.:
C24H26N4O
Mol. Mass.:
386.4894
SMILES:
COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)|
Structure:
Search PDB for entries with ligand similarity: