| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 7th, 2009 | 41 | No |
Popular Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]tridecanedioic (2S)-2-[[4-[(2,4-diaminopteridin…
| 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) | 2.08 | 10.67 | -123.97 | 5 | 13 | -2 | 216 | 564.647 | 17 | ↓ |
| Lo Low (pH 4.5-6) | 2.08 | 11.16 | -127.42 | 6 | 13 | -1 | 217 | 565.655 | 17 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 26 | 0.26 | Binding ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 26 | 0.26 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 640 | 0.21 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 26 | 0.26 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 26 | 0.26 | Binding ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 10000 | 0.17 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 26 | 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 |
