Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50092651
Substrate
n/a
Meas. Tech.
ChEMBL_52989 (CHEMBL665258)
IC50
1200±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]  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:
BDBM50092651
Synonyms:
(S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | 2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | CHEMBL439973 | N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
Type:
Small organic molecule
Emp. Form.:
C21H23N5O5
Mol. Mass.:
425.4378
SMILES:
Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
Structure:
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