| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 19th, 2008 | 17 | Yes |
| 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) | 2.33 | 5.32 | -9.52 | 1 | 3 | 0 | 42 | 224.263 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.33 | 5.61 | -42.78 | 2 | 3 | 1 | 43 | 225.271 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-2-E | Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6746 | 0.43 | Binding ≤ 10μM |
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 28 | 0.62 | Binding ≤ 10μM |
| PDE3A-1-E | Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4400 | 0.44 | Binding ≤ 10μM |
| PDE3B-1-E | Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4400 | 0.44 | Binding ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 540 | 0.52 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1950 | 0.47 | ADME/T ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 540 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 28 | 0.62 | Binding ≤ 1μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 540 | 0.52 | Binding ≤ 1μM |
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 6746 | 0.43 | Binding ≤ 10μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 28 | 0.62 | Binding ≤ 10μM |
| PDE3A_HUMAN | Q14432 | Phosphodiesterase 3A, Human | 4400 | 0.44 | Binding ≤ 10μM |
| PDE3B_HUMAN | Q13370 | Phosphodiesterase 3B, Human | 4400 | 0.44 | Binding ≤ 10μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 540 | 0.52 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 540 | 0.52 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 1950 | 0.47 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| cGMP effects | |
| Eicosanoids | |
| Endogenous sterols | |
| G alpha (s) signalling events | |
| Glucocorticoid biosynthesis | |
| Methylation | |
| Mineralocorticoid biosynthesis | |
| PDE3B signalling | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
No pre-computed analogs available. Try a structural similarity search.