| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | Yes |
3,5-DIHYDRO-5-METHYL-N-3-PYRIDINYLBENZO[1,2-B:4,5-B']DIPYRROLE-1(2H)-CARBOXAMIDE HYDROCHLORIDE
| 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) | 2.55 | 8.08 | -16.55 | 1 | 5 | 0 | 50 | 292.342 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.55 | 8.54 | -44.86 | 2 | 5 | 1 | 51 | 293.35 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1622 | 0.37 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4 | 0.53 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.51 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 50 | 0.46 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 4.3 | 0.53 | Binding ≤ 1μM |
| 5HT2C_MOUSE | P34968 | Serotonin 2c (5-HT2c) Receptor, Mouse | 10 | 0.51 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 1621.8101 | 0.37 | Binding ≤ 10μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 4.3 | 0.53 | Binding ≤ 10μM |
| 5HT2C_MOUSE | P34968 | Serotonin 2c (5-HT2c) Receptor, Mouse | 10 | 0.51 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.32 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 50 | 0.46 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| G alpha (q) signalling events | |
| Methylation | |
| Serotonin receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
No pre-computed analogs available. Try a structural similarity search.