|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.42 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.42 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
113 |
0.34 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
890 |
0.29 |
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)
|
3.94 |
8.66 |
-12.54 |
1 |
5 |
0 |
45 |
389.499 |
6 |
↓
|
|
|
Analogs
-
34574634
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 13 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)
|
2.20 |
-1.74 |
-40.49 |
2 |
2 |
1 |
20 |
191.298 |
2 |
↓
|
|
|
Analogs
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)
|
2.33 |
5.45 |
-43.2 |
2 |
2 |
1 |
20 |
205.325 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.33 |
4.04 |
-3.11 |
1 |
2 |
0 |
15 |
204.317 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
13 |
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 |
|
|
|
|
Analogs
-
1489700
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
220 |
0.36 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.45 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
270 |
0.35 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
1900 |
0.31 |
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 |
|
|
Analogs
-
3684390
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
280 |
0.42 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
120 |
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)
|
3.48 |
7.92 |
-6.33 |
1 |
3 |
0 |
22 |
291.398 |
3 |
↓
|
|
|
Analogs
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)
|
4.28 |
10.27 |
-48.47 |
2 |
5 |
1 |
50 |
392.523 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.28 |
7.9 |
-10.61 |
1 |
5 |
0 |
49 |
391.515 |
7 |
↓
|
|
|
Analogs
-
4797364
-
-
20888306
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.44 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
810 |
0.32 |
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)
|
3.31 |
6.96 |
-14.79 |
1 |
6 |
0 |
54 |
369.465 |
7 |
↓
|
|
|
Analogs
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)
|
3.03 |
-0.7 |
-61.86 |
3 |
4 |
1 |
58 |
295.362 |
6 |
↓
|
|
|
Analogs
-
40175325
-
-
40175327
-
-
40175329
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
35 |
0.47 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
15 |
0.50 |
Binding ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Functional ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
53 |
0.46 |
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)
|
3.50 |
8.47 |
-5.59 |
1 |
3 |
0 |
22 |
291.398 |
3 |
↓
|
|
|
Analogs
-
26526232
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
145 |
0.35 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM |
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
360 |
0.33 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
141 |
0.36 |
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)
|
2.79 |
5.69 |
-14.25 |
1 |
6 |
0 |
54 |
369.465 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.37 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
840 |
0.27 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
840 |
0.27 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
840 |
0.27 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
0.34 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.37 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.37 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
89 |
0.32 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
760 |
0.28 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.41 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
162 |
0.31 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
636 |
0.28 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.38 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
49 |
0.33 |
Functional ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
45 |
0.33 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
0.25 |
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)
|
4.48 |
12.43 |
-47.8 |
2 |
5 |
1 |
46 |
418.561 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.48 |
10.23 |
-12.9 |
1 |
5 |
0 |
45 |
417.553 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-4-E |
Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.39 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.39 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.42 |
Functional ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
2 |
0.42 |
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)
|
4.29 |
9.35 |
-11.95 |
1 |
5 |
0 |
52 |
385.467 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.75 |
6.72 |
-53.03 |
0 |
5 |
-1 |
56 |
384.459 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.42 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
23 |
0.38 |
Binding ≤ 10μM
|
DRD2-9-E |
Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic |
Eukaryotes |
20 |
0.38 |
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)
|
3.98 |
-2.18 |
-47.54 |
2 |
5 |
1 |
46 |
402.946 |
8 |
↓
|
|