Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM25824
Substrate
BDBM18044
Meas. Tech.
DHFR Inhibition Assay
pH
7±n/a
Temperature
298.15±n/a K
IC50
3370±15 nM
Citation
 Bolstad, DB; Bolstad, ES; Frey, KM; Wright, DL; Anderson, AC Structure-based approach to the development of potent and selective inhibitors of dihydrofolate reductase from cryptosporidium. J Med Chem 51:6839-52 (2008) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
DHFR | DYR_HUMAN | Dihydrofolate reductase (DHFR) | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
21453.99
Organism:
Homo sapiens (Human)
Description:
Recombinant human DHFR.
Residue:
187
Sequence:
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
  
Inhibitor
Name:
BDBM25824
Synonyms:
5-{3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine | propargyl-based inhibitor, 17c (+/-)
Type:
Small organic molecule
Emp. Form.:
C24H26N4O
Mol. Mass.:
386.4894
SMILES:
COc1cc(ccc1-c1c(C)cccc1C)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,;4.49,1.49,;3.15,.72,;5.82,.72,;7.15,1.49,;7.15,3.03,;5.82,3.8,;5.82,5.34,;-.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:
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:
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