| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 21st, 2006 | 23 | Yes |
Popular Name: 5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine 5-[(4-Benzyloxy)benzyl]-2,4-diam…
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CAS Number: 49873-11-2
| 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) | 3.02 | 8.56 | -10.06 | 4 | 5 | 0 | 87 | 306.369 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.02 | 8.87 | -35.75 | 5 | 5 | 1 | 88 | 307.377 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.02 | 5.16 | -34.62 | 5 | 5 | 1 | 88 | 307.377 | 5 | ↓ |
| 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 | 994 | 0.37 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2270 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 101 | 0.43 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 101 | 0.43 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 110 | 0.42 | Functional ≤ 10μM |
