Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50291806
Substrate
n/a
Meas. Tech.
ChEMBL_53000 (CHEMBL858265)
Ki
16.98±n/a nM
Citation
Marlowe, CK; Selassie, CD; Santi, DV Quantitative structure-activity relationships of the inhibition of Pneumocystis carinii dihydrofolate reductase by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(X-phenyl)-s-triazines. J Med Chem 38:967-72 (1995) [PubMed] Article
More Info.:
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:
BDBM50291806
Synonyms:
1-[3-(Adamantan-1-ylmethoxy)-phenyl]-6,6-dimethyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine | CHEMBL281618
Type:
Small organic molecule
Emp. Form.:
C22H31N5O
Mol. Mass.:
381.5144
SMILES:
CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1 |t:3,6,TLB:24:23:26:19.18.20,24:19:26:23.25.22,20:21:25:19.18.24,THB:20:19:25:21.26.22,22:21:18:23.25.24,22:23:18:21.26.20|