Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50092657
Substrate
n/a
Meas. Tech.
ChEMBL_54942 (CHEMBL669013)
IC50
19.3±n/a nM
Citation
 Graffner-Nordberg, M; Marelius, J; Ohlsson, S; Persson, A; Swedberg, G; Andersson, P; Andersson, SE; Aqvist, J; Hallberg, A Computational predictions of binding affinities to dihydrofolate reductase: synthesis and biological evaluation of methotrexate analogues. J Med Chem 43:3852-61 (2000) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
DYR_RAT | Dhfr | Dihydrofolate reductase (DHFR) | Dihydrofolate reductase; P. carinii vs rat | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
21638.84
Organism:
Rattus norvegicus (rat)
Description:
n/a
Residue:
187
Sequence:
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD
  
Inhibitor
Name:
BDBM50092657
Synonyms:
2-[4-(2,4-Diamino-quinazolin-6-ylmethoxycarbonyl)-benzoylamino]-pentanedioic acid | CHEMBL117602
Type:
Small organic molecule
Emp. Form.:
C22H21N5O7
Mol. Mass.:
467.4314
SMILES:
Nc1nc(N)c2cc(COC(=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Structure:
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