Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18043
Substrate
BDBM18044
Meas. Tech.
Enzyme Inhibition Assay
pH
7±n/a
Temperature
303.15±n/a K
IC50
6.6±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:
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:
BDBM18043
Synonyms:
1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE | 5-(pentan-3-yl)-5,10,12-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),3,7,9,11-hexaene-11,13-diamine | CHEMBL318721 | GW345
Type:
Small organic molecule
Emp. Form.:
C15H19N5
Mol. Mass.:
269.3449
SMILES:
CCC(CC)n1ccc2c1ccc1nc(N)nc(N)c21
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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