| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2009 | 25 | Yes |
Popular Name: 3,5-dichloro-N-[[(3S,4R)-1-(3,3-dimethylbutyl)-3-fluoro-4-piperidyl]methyl]benzamide 3,5-dichloro-N-[[(3S,4R)-1-(3,3-…
| 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) | 5.21 | 10.98 | -47.32 | 2 | 3 | 1 | 34 | 390.35 | 6 | ↓ |
| Hi High (pH 8-9.5) | 5.21 | 8.78 | -8.55 | 1 | 3 | 0 | 32 | 389.342 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT4R-1-E | Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1400 | 0.33 | Binding ≤ 10μM |
| ACM2-3-E | Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 8000 | 0.29 | Binding ≤ 10μM |
| CAC1G-1-E | Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 43 | 0.41 | Binding ≤ 10μM |
| CAC1I-1-E | Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 62 | 0.40 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.29 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 4114 | 0.30 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 20 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 20 | 0.43 | Binding ≤ 1μM |
| CAC1G_HUMAN | O43497 | Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human | 25 | 0.43 | Binding ≤ 1μM |
| CAC1I_HUMAN | Q9P0X4 | Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human | 32 | 0.42 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4114 | 0.30 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 6000 | 0.29 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 8000 | 0.29 | Binding ≤ 10μM |
| 5HT4R_HUMAN | Q13639 | Serotonin 4 (5-HT4) Receptor, Human | 1400 | 0.33 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 20 | 0.43 | Binding ≤ 10μM |
| CAC1G_HUMAN | O43497 | Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human | 25 | 0.43 | Binding ≤ 10μM |
| CAC1I_HUMAN | Q9P0X4 | Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human | 32 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Histamine receptors | |
| Muscarinic acetylcholine receptors | |
| NCAM1 interactions | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
