| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 17 | Yes |
Popular Name: 5-(4-Methoxybenzyl)-2,4-pyrimidinediamine 5-(4-Methoxybenzyl)-2,4-pyrimidi…
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CAS Number: 20285-70-5
| 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) | 1.42 | 4.57 | -9.13 | 4 | 5 | 0 | 87 | 230.271 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.42 | 4.87 | -34.62 | 5 | 5 | 1 | 88 | 231.279 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.42 | 1.17 | -33.3 | 5 | 5 | 1 | 88 | 231.279 | 3 | ↓ |
| 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 | 464 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 23.5 | 0.63 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 23.5 | 0.63 | Binding ≤ 10μM |
