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Target
Dihydrofolate reductase
Ligand
BDBM18766
Substrate
BDBM18044
Meas. Tech.
Thymidylate Synthase (TS) Assay
Ki
3400±n/a nM
Citation
 Costi, MP; Gelain, A; Barlocco, D; Ghelli, S; Soragni, F; Reniero, F; Rossi, T; Ruberto, A; Guillou, C; Cavazzuti, A; Casolari, C; Ferrari, S Antibacterial agent discovery using thymidylate synthase biolibrary screening. J Med Chem 49:5958-68 (2006) [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:
BDBM18766
Synonyms:
1,8-naphthalein derivative, 13 | 4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one
Type:
Small organic molecule
Emp. Form.:
C24H15BrO4
Mol. Mass.:
447.278
SMILES:
Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1
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:
Search PDB for entries with ligand similarity: