Reaction Details  Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50066489
Substrate
n/a
Meas. Tech.
ChEMBL_52968 (CHEMBL664176)
IC50
720±n/a nM
Citation
 Gangjee, A; Vidwans, AP; Vasudevan, A; Queener, SF; Kisliuk, RL; Cody, V; Li, R; Galitsky, N; Luft, JR; Pangborn, W Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents. J Med Chem 41:3426-34 (1998) [PubMed]  Article
Target
Name:
Dihydrofolate reductase
Synonyms:
DYR_PNECA | Dihydrofolate Reductase (DHFR) | Dihydrofolate reductase | Dihydrofolate reductase; P. carinii vs rat | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
23891.29
Organism:
Pneumocystis carinii
Description:
n/a
Residue:
206
Sequence:
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL
  
Inhibitor
Name:
BDBM50066489
Synonyms:
CHEMBL114839 | N*6*-(5,6,7,8-Tetrahydro-naphthalen-1-ylmethyl)-quinazoline-2,4,6-triamine
Type:
Small organic molecule
Emp. Form.:
C19H21N5
Mol. Mass.:
319.4035
SMILES:
Nc1nc(N)c2cc(NCc3cccc4CCCCc34)ccc2n1
Structure:
Search PDB for entries with ligand similarity: