| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 13th, 2006 | 16 | No |
Popular Name: N-(3-nitrophenyl)imidodicarbonimidic diamide N-(3-nitrophenyl)imidodicarbonim…
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 10441-20-0
1-(m-Nitrophenyl)-biguanide hydrochloride; Biguanide, 1-(m-nitrophenyl)-, hydrochloride; LS-43948
1-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-3-nitrobenzene 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) | 0.26 | 6.13 | -33.44 | 7 | 8 | 1 | 145 | 223.216 | 5 | ↓ |
| Mid Mid (pH 6-8) | 0.26 | 6.12 | -10.9 | 6 | 8 | 0 | 144 | 222.208 | 5 | ↓ |
| Mid Mid (pH 6-8) | 0.26 | 6.07 | -11.92 | 6 | 8 | 0 | 144 | 222.208 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 0.13 | 5.79 | -173.21 | 8 | 8 | 0 | 149 | 224.224 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 0.13 | 5.52 | -10.06 | 6 | 8 | 0 | 146 | 222.208 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 0.13 | 5.26 | -77.32 | 7 | 8 | 0 | 148 | 223.216 | 4 | ↓ |
| 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 | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3B-2-E | Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3C-2-E | Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3D-2-E | Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3E-2-E | Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 220 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 220 | 0.58 | Binding ≤ 1μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 220 | 0.58 | Binding ≤ 1μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 220 | 0.58 | Binding ≤ 1μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 220 | 0.58 | Binding ≤ 1μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 220 | 0.58 | Binding ≤ 1μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 220 | 0.58 | Binding ≤ 10μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 220 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Ligand-gated ion channel transport |
