Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18490
Substrate
BDBM18044
Meas. Tech.
Enzyme Inhibition Assay
IC50
400±n/a nM
Citation
 Beierlein, JM; Frey, KM; Bolstad, DB; Pelphrey, PM; Joska, TM; Smith, AE; Priestley, ND; Wright, DL; Anderson, AC Synthetic and Crystallographic Studies of a New Inhibitor Series Targeting Bacillus anthracis Dihydrofolate Reductase. J Med Chem 51:7532-40 (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:
BDBM18490
Synonyms:
6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine | JMC517532 Compound 4 | Propargyl-linked, 5 | Propargyl-substituted antifolate, 7 | TMP derivative with propargyl-based linker, 16
Type:
Small organic molecule
Emp. Form.:
C17H20N4O3
Mol. Mass.:
328.3657
SMILES:
COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
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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