| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 13th, 2006 | 14 | No |
Popular Name: N-(3-methylphenyl)imidodicarbonimidic diamide N-(3-methylphenyl)imidodicarboni…
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 46338-88-9
| 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) | 0.75 | 6 | -28.55 | 7 | 5 | 1 | 100 | 192.246 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.62 | 5.07 | -28.79 | 7 | 5 | 1 | 102 | 192.246 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.75 | 6.1 | -7.18 | 6 | 5 | 0 | 98 | 191.238 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.75 | 6.09 | -4.17 | 6 | 5 | 0 | 98 | 191.238 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.75 | 5.99 | -7.67 | 6 | 5 | 0 | 98 | 191.238 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.75 | 6.03 | -5.36 | 6 | 5 | 0 | 98 | 191.238 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 0.62 | 5.77 | -100.92 | 8 | 5 | 2 | 104 | 193.254 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 0.62 | 5.92 | -28.22 | 7 | 5 | 1 | 102 | 192.246 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US3959488 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-5-E | Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic | Eukaryotes | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3B-2-E | Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3C-2-E | Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3D-2-E | Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3E-2-E | Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 780 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 780 | 0.61 | Binding ≤ 1μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 780 | 0.61 | Binding ≤ 1μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 780 | 0.61 | Binding ≤ 1μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 780 | 0.61 | Binding ≤ 1μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 780 | 0.61 | Binding ≤ 1μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 780 | 0.61 | Binding ≤ 10μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 780 | 0.61 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Ligand-gated ion channel transport |
