| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 17 | Yes |
Popular Name: [4-amino-1-(3-chlorophenyl)-6,6-dimethyl-s-triazin-5-ium-2-yl]amine [4-amino-1-(3-chlorophenyl)-6,6-…
| 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) | 0.88 | 7.05 | -24.58 | 5 | 5 | 1 | 82 | 252.729 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-3-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 90 | 0.58 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 520 | 0.52 | Functional ≤ 10μM |
| Z50425-7-O | Plasmodium Falciparum (cluster #7 Of 22), Other | Other | 60 | 0.59 | Functional ≤ 10μM |
| Z80691-1-O | BC Cell Line (cluster #1 Of 1), Other | Other | 8900 | 0.42 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 4000 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 14 | 0.65 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 14 | 0.65 | Binding ≤ 10μM |
| Z80691 | Z80691 | BC Cell Line | 8900 | 0.42 | Functional ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1300 | 0.48 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 4000 | 0.44 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.1 | 0.82 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.