| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 27 | Yes |
Popular Name: Skf 96365 hydrochloride Skf 96365 hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Number: 130495-35-1
| 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) | 4.00 | 11.63 | -42.4 | 1 | 5 | 1 | 47 | 367.469 | 10 | ↓ |
| Mid Mid (pH 6-8) | 4.00 | 11.12 | -9.76 | 0 | 5 | 0 | 46 | 366.461 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 220 | 0.35 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 45 | 0.38 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1995 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 1584.89319 | 0.30 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 220 | 0.35 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 45 | 0.38 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
