Reaction Details  Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50030820
Substrate
n/a
Meas. Tech.
ChEMBL_54124 (CHEMBL668282)
IC50
450±n/a nM
Citation
 Gangjee, A; Yu, J; McGuire, JJ; Cody, V; Galitsky, N; Kisliuk, RL; Queener, SF Design, synthesis, and X-ray crystal structure of a potent dual inhibitor of thymidylate synthase and dihydrofolate reductase as an antitumor agent. J Med Chem 43:3837-51 (2000) [PubMed]
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:
BDBM50030820
Synonyms:
(S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methylamino)benzamido)pentanedioic acid | (S)-2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | 2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | CHEMBL106628
Type:
Small organic molecule
Emp. Form.:
C19H20N6O6
Mol. Mass.:
428.3987
SMILES:
Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Structure:
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