| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 21 | Yes |
Popular Name: BLAHdiamine BLAHdiamine
| 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) | 4.91 | -4.16 | -7.9 | 4 | 4 | 0 | 77 | 304.463 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9300 | 0.34 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 200 | 0.45 | Binding ≤ 10μM |
| Z80064-8-O | CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other | Other | 3700 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 200 | 0.45 | Binding ≤ 1μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 200 | 0.45 | Binding ≤ 10μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 9300 | 0.34 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 3700 | 0.36 | Functional ≤ 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 |
