| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 32 | Yes |
Popular Name: (2S)-2-[[4-[3-(2,4-diaminofuro[5,4-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic (2S)-2-[[4-[3-(2,4-diaminofuro[5…
None
| 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) | -0.50 | 5.74 | -125.34 | 5 | 11 | -2 | 200 | 439.428 | 10 | ↓ |
| Mid Mid (pH 6-8) | -0.50 | 6.63 | -126.07 | 6 | 11 | -1 | 202 | 440.436 | 10 | ↓ |
| Mid Mid (pH 6-8) | -0.50 | 2.31 | -128.76 | 6 | 11 | -1 | 202 | 440.436 | 10 | ↓ |
| Lo Low (pH 4.5-6) | -0.50 | 6.71 | -77.44 | 7 | 11 | 0 | 199 | 441.444 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-3-E | Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 9000 | 0.22 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 7000 | 0.23 | Binding ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 84 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 9000 | 0.22 | Binding ≤ 10μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 7000 | 0.23 | Binding ≤ 10μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 10000 | 0.22 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 1050 | 0.26 | 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 |
