Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50022231
Substrate
n/a
Meas. Tech.
ChEBML_54904
IC50
3700±n/a nM
Citation
Nair, MG; Nanavati, NT; Nair, IG; Kisliuk, RL; Gaumont, Y; Hsiao, MC; Kalman, TI Folate analogues. 26. Syntheses and antifolate activity of 10-substituted derivatives of 5,8-dideazafolic acid and of the poly-gamma-glutamyl metabolites of N10-propargyl-5,8-dideazafolic acid (PDDF). J Med Chem 29:1754-60 (1986) [PubMed] Article
More Info.:
Target
Name:
Dihydrofolate reductase
Synonyms:
DYR_LACCA | dhfR | folA
Type:
PROTEIN
Mol. Mass.:
18437.08
Organism:
Lactobacillus casei
Description:
ChEMBL_1357878
Residue:
163
Sequence:
MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA
Inhibitor
Name:
BDBM50022231
Synonyms:
4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-ethynyl-amino]-benzoylamino}-4-carboxy-butyrylamino)-4-carboxy-butyrylamino]-4-carboxy-butyrylamino}-4-carboxy-butyric acid anion
Type:
Small organic molecule
Emp. Form.:
C38H41N8O15
Mol. Mass.:
849.7773
SMILES:
Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1