| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2009 | 25 | Yes |
Popular Name: 3,5-dichloro-N-[[(3S,4S)-1-(3,3-dimethylbutyl)-3-fluoro-4-piperidyl]methyl]benzamide 3,5-dichloro-N-[[(3S,4S)-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 | 11.19 | -46.17 | 2 | 3 | 1 | 34 | 390.35 | 6 | ↓ |
| Hi High (pH 8-9.5) | 5.21 | 8.97 | -4.9 | 1 | 3 | 0 | 32 | 389.342 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAC1I-1-E | Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 411 | 0.36 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 3034 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAC1I_HUMAN | Q9P0X4 | Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human | 411 | 0.36 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3034 | 0.31 | Binding ≤ 10μM |
| CAC1I_HUMAN | Q9P0X4 | Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human | 411 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| NCAM1 interactions | |
| Voltage gated Potassium channels |
