| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 45 | No |
| 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) | 7.53 | 20.59 | -58.25 | 2 | 9 | 1 | 115 | 610.731 | 12 | ↓ |
| Hi High (pH 8-9.5) | 6.78 | 17.27 | -38.33 | 0 | 9 | -1 | 120 | 608.715 | 11 | ↓ |
| Hi High (pH 8-9.5) | 7.53 | 18.34 | -18.91 | 1 | 9 | 0 | 114 | 609.723 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R-1-E | Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1900 | 0.18 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.26 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.26 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 56 | 0.23 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 85 | 0.22 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 170 | 0.21 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 191 | 0.21 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 900 | 0.19 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1611 | 0.18 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 660 | 0.19 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1611 | 0.18 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 450 | 0.20 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1611 | 0.18 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.25 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 92 | 0.22 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5 | 0.26 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 92 | 0.22 | Binding ≤ 10μM |
| CAC1S-1-E | Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.26 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 60 | 0.22 | Functional ≤ 10μM |
| DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 295 | 0.20 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 28 | 0.23 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 27.8 | 0.24 | Binding ≤ 1μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 4.7 | 0.26 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 0.38 | 0.29 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 6.38 | 0.25 | Binding ≤ 1μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 56 | 0.23 | Binding ≤ 1μM |
| ADA1B_RAT | P15823 | Alpha-1b Adrenergic Receptor, Rat | 379.9 | 0.20 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 170 | 0.21 | Binding ≤ 1μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 82.41 | 0.22 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 900 | 0.19 | Binding ≤ 1μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 660 | 0.19 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 450 | 0.20 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 294.9 | 0.20 | Binding ≤ 1μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 59.7 | 0.22 | Binding ≤ 1μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 59.7 | 0.22 | Binding ≤ 1μM |
| CAC1S_RAT | Q02485 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat | 4.6 | 0.26 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 1900 | 0.18 | Binding ≤ 10μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 27.8 | 0.24 | Binding ≤ 10μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 6.38 | 0.25 | Binding ≤ 10μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 0.38 | 0.29 | Binding ≤ 10μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 4.7 | 0.26 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 56 | 0.23 | Binding ≤ 10μM |
| ADA1B_RAT | P15823 | Alpha-1b Adrenergic Receptor, Rat | 379.9 | 0.20 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 170 | 0.21 | Binding ≤ 10μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 82.41 | 0.22 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 1611 | 0.18 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 900 | 0.19 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 1611 | 0.18 | Binding ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 660 | 0.19 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 1611 | 0.18 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 450 | 0.20 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 294.9 | 0.20 | Binding ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 59.7 | 0.22 | Binding ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 59.7 | 0.22 | Binding ≤ 10μM |
| CAC1S_RAT | Q02485 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat | 4.6 | 0.26 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 60 | 0.22 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Adenosine P1 receptors | |
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (z) signalling events |
