|
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
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
38 |
0.43 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
43 |
0.43 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
20 |
0.45 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.44 |
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)
|
4.22 |
-1.58 |
-40.65 |
3 |
4 |
1 |
58 |
325.432 |
6 |
↓
|
|
|
Analogs
-
86599
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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)
|
2.58 |
5.16 |
-40.25 |
3 |
3 |
1 |
46 |
250.362 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.58 |
3.88 |
-5.22 |
2 |
3 |
0 |
41 |
249.354 |
8 |
↓
|
|
|
Analogs
-
3647816
-
-
3647817
-
-
23
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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)
|
2.58 |
5.19 |
-40.14 |
3 |
3 |
1 |
46 |
250.362 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.58 |
4.01 |
-5.14 |
2 |
3 |
0 |
41 |
249.354 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
29 |
0.44 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
38 |
0.43 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.44 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
31 |
0.44 |
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)
|
4.22 |
7.62 |
-40.41 |
3 |
4 |
1 |
58 |
325.432 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
51 |
0.68 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
140 |
0.64 |
Binding ≤ 10μM
|
SCN1A-2-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN3A-2-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN8A-2-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
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)
|
2.87 |
-2.27 |
-43.34 |
3 |
2 |
1 |
36 |
249.161 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
51 |
0.68 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
140 |
0.64 |
Binding ≤ 10μM
|
SCN1A-2-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN3A-2-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
Binding ≤ 10μM
|
SCN8A-2-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.47 |
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)
|
2.87 |
-2.34 |
-43.06 |
3 |
2 |
1 |
36 |
249.161 |
4 |
↓
|
|
|
Analogs
-
2382386
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADRB3-2-E |
Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
3.29 |
-3.65 |
-44.34 |
4 |
4 |
1 |
61 |
299.394 |
6 |
↓
|
|
|
Analogs
-
2382386
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADRB3-2-E |
Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
3.29 |
-3.7 |
-44.42 |
4 |
4 |
1 |
61 |
299.394 |
6 |
↓
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 45 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
80 |
0.66 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
110 |
0.65 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
325 |
0.61 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
980 |
0.56 |
Functional ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.76 |
Functional ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.76 |
Functional ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
7943 |
0.48 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
6 |
0.77 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
226 |
0.62 |
Functional ≤ 10μM
|
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
1 |
0.84 |
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)
|
0.62 |
-1.43 |
-43.02 |
5 |
4 |
1 |
77 |
212.269 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.62 |
-2.62 |
-7.01 |
4 |
4 |
0 |
73 |
211.261 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
80 |
0.66 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
110 |
0.65 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
325 |
0.61 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.81 |
Functional ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
980 |
0.56 |
Functional ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.76 |
Functional ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.76 |
Functional ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
7943 |
0.48 |
Functional ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
10000 |
0.47 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
6 |
0.77 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
226 |
0.62 |
Functional ≤ 10μM
|
Z80088-1-O |
CHO (Ovarian Cells) (cluster #1 Of 4), Other |
Other |
1 |
0.84 |
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)
|
0.62 |
-1.49 |
-44.52 |
5 |
4 |
1 |
77 |
212.269 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.62 |
-2.75 |
-7.53 |
4 |
4 |
0 |
73 |
211.261 |
4 |
↓
|
|