In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
February 10th, 2009 | 22 | Yes |
Popular Name: benzylBLAHdiamine benzylBLAHdiamine
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.12 | 5.65 | -12.73 | 4 | 5 | 0 | 81 | 311.414 | 2 | ↓ |
Lo Low (pH 4.5-6) | 2.12 | 6.12 | -30.05 | 5 | 5 | 1 | 82 | 312.422 | 2 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 850 | 0.39 | Binding ≤ 10μM |
DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 570 | 0.40 | Binding ≤ 10μM |
DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 5200 | 0.34 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 570 | 0.40 | Binding ≤ 1μM |
DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 850 | 0.39 | Binding ≤ 1μM |
DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 5200 | 0.34 | Binding ≤ 10μM |
DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 570 | 0.40 | Binding ≤ 10μM |
DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 850 | 0.39 | Binding ≤ 10μM |
Description | Species |
---|---|
E2F mediated regulation of DNA replication | |
G1/S-Specific Transcription | |
Metabolism of folate and pterines | |
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |