| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 29th, 2007 | 16 | Yes |
Popular Name: 7-methyl-2-piperazin-1-yl-3,6,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene 7-methyl-2-piperazin-1-yl-3,6,9-…
| 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) | 0.14 | -3.19 | -44.02 | 2 | 5 | 1 | 50 | 218.284 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.14 | -2.97 | -88.98 | 3 | 5 | 2 | 51 | 219.292 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-2-E | Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1800 | 0.50 | Binding ≤ 10μM |
| ADA1B-3-E | Alpha-1b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 1800 | 0.50 | Binding ≤ 10μM |
| ADA1D-3-E | Alpha-1d Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 1800 | 0.50 | Binding ≤ 10μM |
| ADA2A-4-E | Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 240 | 0.58 | Binding ≤ 10μM |
| ADRB1-1-E | Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2400 | 0.49 | Binding ≤ 10μM |
| ADRB2-2-E | Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2300 | 0.49 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 240 | 0.58 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 1800 | 0.50 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 1800 | 0.50 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 1800 | 0.50 | Binding ≤ 10μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 240 | 0.58 | Binding ≤ 10μM |
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 2400 | 0.49 | Binding ≤ 10μM |
| ADRB2_HUMAN | P07550 | Beta-2 Adrenergic Receptor, Human | 2300 | 0.49 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events |
