|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1600 |
0.68 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
1600 |
0.68 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1600 |
0.68 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4700 |
0.62 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.28 |
-1.68 |
-46.11 |
3 |
1 |
1 |
27 |
158.224 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
5.05 |
-14.78 |
1 |
6 |
0 |
78 |
270.281 |
6 |
↓
|
|
|
Analogs
-
36455945
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2100 |
0.61 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2100 |
0.61 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2100 |
0.61 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8400 |
0.55 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.78 |
1.82 |
-50.14 |
4 |
2 |
1 |
48 |
174.223 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.53 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.53 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.53 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.31 |
3.96 |
-51.01 |
3 |
2 |
1 |
37 |
188.25 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.90 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.90 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.90 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5800 |
0.73 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.49 |
1.9 |
-40.08 |
0 |
1 |
-1 |
14 |
132.186 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 49 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.62 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2600 |
0.65 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2600 |
0.65 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.71 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
78 |
0.83 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.71 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2700 |
0.65 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.61 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.70 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
150 |
0.80 |
Functional ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
150 |
0.80 |
Functional ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
52 |
0.85 |
Functional ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
52 |
0.85 |
Functional ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
52 |
0.85 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
7300 |
0.60 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other |
Other |
200 |
0.78 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
1500 |
0.68 |
Functional ≤ 10μM
|
Physical Representations
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)
|
-1.04 |
-4.68 |
-50.09 |
6 |
4 |
1 |
88 |
170.188 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.04 |
-5.06 |
-7.63 |
5 |
4 |
0 |
87 |
169.18 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
220 |
0.85 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
220 |
0.85 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
220 |
0.85 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
93 |
0.89 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.55 |
4.26 |
-2.78 |
1 |
1 |
0 |
12 |
259.09 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.56 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.56 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.56 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.57 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.36 |
3.53 |
-7.9 |
1 |
2 |
0 |
29 |
175.231 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 34 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7300 |
0.60 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
7300 |
0.60 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7300 |
0.60 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1500 |
0.68 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.22 |
3.54 |
-5.44 |
1 |
2 |
0 |
36 |
158.204 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 40 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.59 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.59 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.59 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
180 |
0.67 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.36 |
4.16 |
-3.59 |
1 |
1 |
0 |
12 |
201.191 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
230 |
0.84 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
230 |
0.84 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
230 |
0.84 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
56 |
0.92 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.27 |
3.78 |
-3.06 |
1 |
1 |
0 |
12 |
212.09 |
0 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2300 |
0.66 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2300 |
0.66 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2300 |
0.66 |
Binding ≤ 10μM
|
Physical Representations
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)
|
0.80 |
0.46 |
-6.9 |
2 |
2 |
0 |
32 |
163.22 |
1 |
↓
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.68 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.68 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4600 |
0.68 |
Binding ≤ 10μM
|
PNMT-1-E |
Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4100 |
0.69 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.74 |
4.88 |
-40.91 |
2 |
1 |
1 |
17 |
166.269 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.55 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.55 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.55 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
205 |
0.62 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.83 |
-0.67 |
-40.83 |
2 |
1 |
1 |
17 |
196.273 |
0 |
↓
|
|
|
Analogs
-
6525238
-
-
33835505
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
120 |
0.81 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
120 |
0.81 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
120 |
0.81 |
Binding ≤ 10μM
|
Physical Representations
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)
|
0.27 |
-1.58 |
-49.84 |
5 |
3 |
1 |
68 |
172.179 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.65 |
5.27 |
-5.02 |
1 |
1 |
0 |
12 |
183.254 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
6.67 |
-46.18 |
2 |
1 |
1 |
17 |
184.262 |
0 |
↓
|
|
|
Analogs
-
6525238
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
40 |
0.86 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
40 |
0.86 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
40 |
0.86 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
6000 |
0.61 |
Binding ≤ 10μM
|
Physical Representations
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)
|
0.04 |
-4.56 |
-48.31 |
5 |
3 |
1 |
68 |
172.179 |
2 |
↓
|
|
|
Analogs
-
12503139
-
-
34040487
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
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)
|
1.74 |
5.56 |
-28.39 |
5 |
4 |
1 |
78 |
232.094 |
2 |
↓
|
|
|
Analogs
-
39089
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 53 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
45 |
0.79 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
45 |
0.79 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
45 |
0.79 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.58 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.06 |
-2.87 |
-46.53 |
5 |
4 |
1 |
77 |
184.215 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.06 |
-4.37 |
-7.91 |
4 |
4 |
0 |
73 |
183.207 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.63 |
-4.52 |
-46.38 |
6 |
4 |
1 |
88 |
206.168 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
750 |
0.61 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.63 |
-4.5 |
-46.33 |
6 |
4 |
1 |
88 |
206.168 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
48 |
0.64 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
48 |
0.64 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
48 |
0.64 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
887 |
0.53 |
Functional ≤ 10μM
|
Physical Representations
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)
|
2.87 |
6.57 |
-33.52 |
2 |
2 |
1 |
26 |
211.288 |
2 |
↓
|
|
|
Analogs
-
6091848
-
-
36489899
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 67 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY3-2-E |
Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY4-2-E |
Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY5-2-E |
Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY6-2-E |
Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.64 |
Binding ≤ 10μM
|
D4A3N4-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
1.04 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
1.02 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5340 |
0.67 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5340 |
0.67 |
Binding ≤ 10μM
|
MTR1A-2-E |
Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7100 |
0.66 |
Binding ≤ 10μM |
MTR1B-2-E |
Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
9100 |
0.64 |
Binding ≤ 10μM |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
OPRK-2-E |
Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
Q8CFM9-1-E |
Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Binding ≤ 10μM
|
Q9WTR4-2-E |
Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7 |
1.04 |
Binding ≤ 10μM
|
SC6A3-3-E |
Dopamine Transporter (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6400 |
0.66 |
Binding ≤ 10μM
|
SGMR1-4-E |
Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
ARP19-1-E |
Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Functional ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
35 |
0.95 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
1.06 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
1.11 |
Functional ≤ 10μM
|
DRD2-3-E |
Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic |
Eukaryotes |
843 |
0.77 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
29 |
0.96 |
Binding ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
10000 |
0.64 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
1700 |
0.73 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
76 |
0.91 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
10000 |
0.64 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
5268 |
0.67 |
Functional ≤ 10μM
|
Physical Representations
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)
|
-0.05 |
-1.62 |
-50.24 |
5 |
3 |
1 |
68 |
154.189 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.36 |
6.09 |
-37.36 |
2 |
1 |
1 |
17 |
162.256 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.72 |
Binding ≤ 10μM
|
Physical Representations
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)
|
2.36 |
6.09 |
-37.37 |
2 |
1 |
1 |
17 |
162.256 |
1 |
↓
|
|
|
Analogs
-
34158
-
-
34159
-
-
34160
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Physical Representations
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)
|
-0.64 |
-4.02 |
-45.45 |
6 |
4 |
1 |
88 |
184.215 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.64 |
-4.35 |
-7.15 |
5 |
4 |
0 |
87 |
183.207 |
2 |
↓
|
|
|
Analogs
-
39090
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 72 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
17 |
0.84 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
17 |
0.84 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
17 |
0.84 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
38 |
0.80 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
38 |
0.80 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
38 |
0.80 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2100 |
0.61 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
720 |
0.66 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4000 |
0.58 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.69 |
Functional ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.70 |
Functional ≤ 10μM
|
ADA2B-2-E |
Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.70 |
Functional ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.70 |
Functional ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
230 |
0.71 |
Functional ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
230 |
0.71 |
Functional ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
230 |
0.71 |
Functional ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
2800 |
0.60 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other |
Other |
4073 |
0.58 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
400 |
0.69 |
Functional ≤ 10μM
|
Physical Representations
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)
|
-0.06 |
-2.8 |
-45.1 |
5 |
4 |
1 |
77 |
184.215 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.06 |
-4.26 |
-7.35 |
4 |
4 |
0 |
73 |
183.207 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 64 More
Physical Representations
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)
|
2.85 |
6.52 |
-32.58 |
2 |
2 |
1 |
26 |
211.288 |
2 |
↓
|
|
|
Analogs
-
34159
-
-
34160
-
-
34157
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.64 |
-3.66 |
-46.95 |
6 |
4 |
1 |
88 |
184.215 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.64 |
-4.14 |
-6.18 |
5 |
4 |
0 |
87 |
183.207 |
2 |
↓
|
|
|
Analogs
-
34160
-
-
34157
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.64 |
-3.62 |
-49.93 |
6 |
4 |
1 |
88 |
184.215 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.64 |
-3.85 |
-7.41 |
5 |
4 |
0 |
87 |
183.207 |
2 |
↓
|
|
|
Analogs
-
34157
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
Physical Representations
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)
|
-0.64 |
-4.05 |
-48.78 |
6 |
4 |
1 |
88 |
184.215 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.64 |
-4.49 |
-7.82 |
5 |
4 |
0 |
87 |
183.207 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 59 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.61 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6100 |
0.61 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
78 |
0.83 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
78 |
0.83 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
78 |
0.83 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.61 |
Functional ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.61 |
Functional ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.61 |
Functional ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
6100 |
0.61 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
6000 |
0.61 |
Functional ≤ 10μM
|
Physical Representations
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)
|
0.41 |
-0.72 |
-41.71 |
4 |
3 |
1 |
57 |
168.216 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.41 |
-2.17 |
-5.18 |
3 |
3 |
0 |
52 |
167.208 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 63 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
820 |
0.95 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
820 |
0.95 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
820 |
0.95 |
Binding ≤ 10μM
|
Physical Representations
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)
|
1.08 |
3.92 |
-41.17 |
2 |
1 |
1 |
17 |
120.175 |
0 |
↓
|
|