| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 15th, 2010 | 15 | No |
| 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) | 3.57 | 6.95 | -6.04 | 2 | 3 | 0 | 45 | 206.289 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 272 | 0.61 | Binding ≤ 10μM |
| CP4AA-1-E | Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 35 | 0.70 | Binding ≤ 10μM |
| CP4AB-1-E | Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.75 | Binding ≤ 10μM |
| CP4AE-1-E | Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 35 | 0.70 | Binding ≤ 10μM |
| CP4F2-1-E | Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.75 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2300 | 0.53 | Binding ≤ 10μM |
| CP1A2-3-E | Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 461 | 0.59 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4170 | 0.50 | ADME/T ≤ 10μM |
| Z50587-3-O | Homo Sapiens (cluster #3 Of 9), Other | Other | 9 | 0.75 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 272 | 0.61 | Binding ≤ 1μM |
| CP4AA_RAT | P08516 | Cytochrome P450 4A1, Rat | 35.2 | 0.70 | Binding ≤ 1μM |
| CP4AB_HUMAN | Q02928 | Cytochrome P450 4A11, Human | 3.5 | 0.79 | Binding ≤ 1μM |
| CP4AE_RAT | P20817 | Cytochrome P450 4A3, Rat | 35.2 | 0.70 | Binding ≤ 1μM |
| CP4F2_HUMAN | P78329 | Cytochrome P450 4F2, Human | 3.5 | 0.79 | Binding ≤ 1μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 2300 | 0.53 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 272 | 0.61 | Binding ≤ 10μM |
| CP4AA_RAT | P08516 | Cytochrome P450 4A1, Rat | 35.2 | 0.70 | Binding ≤ 10μM |
| CP4AB_HUMAN | Q02928 | Cytochrome P450 4A11, Human | 3.5 | 0.79 | Binding ≤ 10μM |
| CP4AE_RAT | P20817 | Cytochrome P450 4A3, Rat | 35.2 | 0.70 | Binding ≤ 10μM |
| CP4F2_HUMAN | P78329 | Cytochrome P450 4F2, Human | 3.5 | 0.79 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 8.9 | 0.75 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 461 | 0.59 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 3300 | 0.51 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Eicosanoids | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Fatty acids | |
| Methylation | |
| Miscellaneous substrates | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Xenobiotics |
