Reaction Details  Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50092652
Substrate
n/a
Meas. Tech.
ChEMBL_52989 (CHEMBL665258)
IC50
>19000±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:
BDBM50092652
Synonyms:
2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | CHEMBL124256
Type:
Small organic molecule
Emp. Form.:
C28H29N5O5
Mol. Mass.:
515.5604
SMILES:
Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
Structure:
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