| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 12th, 2010 | 25 | Yes |
Popular Name: N-[4-[[(2S)-4-phenylpiperazin-2-yl]methylamino]phenyl]methanesulfonamide N-[4-[[(2S)-4-phenylpiperazin-2-…
| 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) | 2.39 | 4.17 | -67.34 | 3 | 6 | 0 | 80 | 360.483 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.39 | 2.9 | -44.15 | 2 | 6 | -1 | 76 | 359.475 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB1-1-E | Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2300 | 0.32 | Binding ≤ 10μM |
| ADRB2-2-E | Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB2_HUMAN | P07550 | Beta-2 Adrenergic Receptor, Human | 1000 | 0.34 | Binding ≤ 1μM |
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 2300 | 0.32 | Binding ≤ 10μM |
| ADRB2_HUMAN | P07550 | Beta-2 Adrenergic Receptor, Human | 1000 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (s) signalling events |
