|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 20 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)
|
3.95 |
3.39 |
-62.26 |
1 |
6 |
1 |
66 |
427.496 |
8 |
↓
|
|
|
Analogs
-
4215367
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
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 |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1F-2-E |
Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.36 |
Binding ≤ 10μM
|
5HT2B-3-E |
Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.36 |
Binding ≤ 10μM
|
5HT2C-3-E |
Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.36 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
95 |
0.31 |
Binding ≤ 10μM
|
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
29 |
0.33 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
227 |
0.29 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7400 |
0.22 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.25 |
Functional ≤ 10μM |
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
55 |
0.32 |
Functional ≤ 10μM |
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.36 |
Functional ≤ 10μM
|
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
680 |
0.27 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
110 |
0.30 |
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)
|
3.99 |
8.67 |
-54.72 |
4 |
7 |
1 |
87 |
466.961 |
9 |
↓
|
|
|
Analogs
-
4215367
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
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 |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT1F-2-E |
Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4470 |
0.23 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.36 |
Binding ≤ 10μM
|
5HT2B-3-E |
Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.36 |
Binding ≤ 10μM
|
5HT2C-3-E |
Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.36 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
95 |
0.31 |
Binding ≤ 10μM
|
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
152 |
0.30 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
29 |
0.33 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.23 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
227 |
0.29 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7400 |
0.22 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.25 |
Functional ≤ 10μM |
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
55 |
0.32 |
Functional ≤ 10μM |
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.36 |
Functional ≤ 10μM
|
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
680 |
0.27 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
110 |
0.30 |
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)
|
3.99 |
8.28 |
-52.82 |
4 |
7 |
1 |
87 |
466.961 |
9 |
↓
|
|
|
Analogs
-
23382757
-
-
37037830
-
-
37039478
-
-
41677432
-
-
41677434
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 61 More
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 |
3600 |
0.48 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7079 |
0.45 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3715 |
0.48 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
230 |
0.58 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
230 |
0.58 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3467 |
0.48 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
645 |
0.54 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
62 |
0.63 |
Binding ≤ 10μM
|
5HT3A-2-E |
Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
4 |
0.73 |
Binding ≤ 10μM
|
5HT3B-2-E |
Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.72 |
Binding ≤ 10μM
|
5HT3C-2-E |
Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.76 |
Binding ≤ 10μM
|
5HT3D-2-E |
Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.76 |
Binding ≤ 10μM
|
5HT3E-2-E |
Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.76 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.48 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
3033 |
0.48 |
Binding ≤ 10μM
|
SC6A4-2-E |
Serotonin Transporter (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.63 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.79 |
Functional ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.79 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
6310 |
0.45 |
Functional ≤ 10μM
|
Z50597-10-O |
Rattus Norvegicus (cluster #10 Of 12), Other |
Other |
204 |
0.59 |
Functional ≤ 10μM
|
Z80334-1-O |
NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other |
Other |
25 |
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)
|
1.68 |
6.11 |
-45.53 |
2 |
3 |
1 |
33 |
214.292 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.81 |
-7.58 |
1 |
3 |
0 |
28 |
213.284 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1415 |
0.24 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.25 |
Binding ≤ 10μM
|
CCR1-1-E |
C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.21 |
Binding ≤ 10μM
|
CCR2-1-E |
C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.21 |
Binding ≤ 10μM
|
CCR3-1-E |
C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.33 |
Binding ≤ 10μM
|
CCR5-1-E |
C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.25 |
Binding ≤ 10μM
|
CXCR1-1-E |
Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.21 |
Binding ≤ 10μM
|
CXCR2-1-E |
Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.21 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
611 |
0.26 |
Binding ≤ 10μM
|
SC6A2-2-E |
Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
611 |
0.26 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
718 |
0.25 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2350 |
0.23 |
Binding ≤ 10μM
|
CCR3-1-E |
C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10 |
0.33 |
Functional ≤ 10μM
|
CP2D6-1-E |
Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
240 |
0.27 |
ADME/T ≤ 10μM
|
DRD2-17-E |
Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic |
Eukaryotes |
321 |
0.27 |
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)
|
5.40 |
14.84 |
-55.42 |
3 |
6 |
1 |
76 |
487.665 |
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)
|
3.62 |
-2.55 |
-54.89 |
2 |
4 |
1 |
36 |
350.486 |
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 |
991 |
0.32 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
15 |
0.42 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1708 |
0.31 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
343 |
0.35 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.44 |
Binding ≤ 10μM
|
DRD2-17-E |
Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic |
Eukaryotes |
5882 |
0.28 |
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)
|
3.62 |
-2.53 |
-54.85 |
2 |
4 |
1 |
36 |
350.486 |
4 |
↓
|
|
|
Analogs
-
32131087
-
-
32131089
-
-
3995781
-
-
4292831
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 35 More
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 |
2000 |
0.35 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT1D-2-E |
Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
28 |
0.46 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
28 |
0.46 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
53 |
0.44 |
Binding ≤ 10μM
|
5HT3B-2-E |
Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
53 |
0.44 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.37 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
156 |
0.41 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.43 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
34 |
0.45 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.43 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
34 |
0.45 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
8000 |
0.31 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
960 |
0.37 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
890 |
0.37 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM
|
HRH3-1-E |
Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
70 |
0.44 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6490 |
0.32 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
390 |
0.39 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
697 |
0.37 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3900 |
0.33 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8500 |
0.31 |
Binding ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
631 |
0.38 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
191 |
0.41 |
Functional ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
290 |
0.40 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
51 |
0.44 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
9 |
0.49 |
Binding ≤ 10μM
|
Z102275-1-O |
Hypothalamus (cluster #1 Of 1), Other |
Other |
10 |
0.49 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
7943 |
0.31 |
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)
|
4.14 |
7.55 |
-7.08 |
1 |
4 |
0 |
35 |
326.831 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
4.14 |
8.88 |
-23.43 |
2 |
4 |
1 |
36 |
327.839 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
4.14 |
11.23 |
-89.99 |
3 |
4 |
2 |
38 |
328.847 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 42 More
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 |
0.40 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
17 |
0.39 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
0.35 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
0.35 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
178 |
0.34 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1250 |
0.30 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2270 |
0.28 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1320 |
0.29 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1320 |
0.29 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1320 |
0.29 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.25 |
Binding ≤ 10μM
|
ADA2B-2-E |
Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.25 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.25 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.26 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.31 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
120 |
0.35 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
120 |
0.35 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3981 |
0.27 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
48 |
0.37 |
Binding ≤ 10μM
|
5HT1A-2-E |
Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.40 |
Functional ≤ 10μM
|
DRD2-16-E |
Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic |
Eukaryotes |
852 |
0.30 |
Binding ≤ 10μM |
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
4160 |
0.27 |
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)
|
1.75 |
12.45 |
-41.93 |
1 |
7 |
1 |
71 |
386.52 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.75 |
10.24 |
-12.76 |
0 |
7 |
0 |
70 |
385.512 |
6 |
↓
|
|
|
Analogs
-
2559943
-
-
3616630
-
-
14551
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
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 |
238 |
0.39 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
610 |
0.36 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
110 |
0.41 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.35 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
100 |
0.41 |
Binding ≤ 10μM
|
NMD3A-3-E |
Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
NMD3B-3-E |
Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
NMDE1-2-E |
Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
NMDE2-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
94 |
0.41 |
Binding ≤ 10μM
|
NMDE3-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
NMDE4-3-E |
Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
NMDZ1-2-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
13 |
0.46 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.49 |
Binding ≤ 10μM
|
NMDE2-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
110 |
0.41 |
Functional ≤ 10μM
|
NMDE3-2-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
263 |
0.38 |
Functional ≤ 10μM |
NMDZ1-2-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
110 |
0.41 |
Functional ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
220 |
0.39 |
Binding ≤ 10μM
|
Z104297-1-O |
Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other |
Other |
66 |
0.42 |
Functional ≤ 10μM |
Z104302-1-O |
Glutamate NMDA Receptor (cluster #1 Of 3), Other |
Other |
263 |
0.38 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3981 |
0.32 |
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)
|
3.58 |
7.91 |
-39.49 |
3 |
3 |
1 |
45 |
326.46 |
5 |
↓
|
|
|
Analogs
-
5750285
-
-
36464350
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 More
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 |
7000 |
0.28 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.41 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
27 |
0.41 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
27 |
0.41 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.28 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
263 |
0.35 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
5500 |
0.28 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
6120 |
0.28 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
19 |
0.42 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
AP2S1-1-E |
AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.41 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
500 |
0.34 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
13 |
0.42 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.43 |
Binding ≤ 10μM
|
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.36 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
730 |
0.33 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7520 |
0.28 |
Binding ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5300 |
0.28 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.28 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1800 |
0.31 |
Binding ≤ 10μM
|
SCN1A-2-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN3A-2-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN8A-2-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
550 |
0.34 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
28 |
0.41 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
1 |
0.48 |
Binding ≤ 10μM
|
Z100491-1-O |
Sigma 2 Receptor (cluster #1 Of 2), Other |
Other |
70 |
0.39 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
7466 |
0.28 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
9 |
0.43 |
Binding ≤ 10μM
|
Z103204-1-O |
A427 (cluster #1 Of 4), Other |
Other |
10000 |
0.27 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3162 |
0.30 |
Functional ≤ 10μM
|
Z50466-1-O |
Trypanosoma Cruzi (cluster #1 Of 8), Other |
Other |
7000 |
0.28 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
10 |
0.43 |
Functional ≤ 10μM
|
Z80091-1-O |
CHO-hD3 (cluster #1 Of 1), Other |
Other |
9 |
0.43 |
Functional ≤ 10μM
|
Q4U254-1-V |
Human Rhinovirus A Protease (cluster #1 Of 3), Viral |
Viruses |
100 |
0.38 |
Binding ≤ 10μM
|
Q72874-1-V |
Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral |
Viruses |
100 |
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)
|
4.30 |
10.74 |
-49.71 |
2 |
3 |
1 |
42 |
376.879 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
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 |
0.68 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.65 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
975 |
0.47 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2570 |
0.43 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.53 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.53 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1100 |
0.46 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1614 |
0.45 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7250 |
0.40 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2500 |
0.44 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
466 |
0.49 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2082 |
0.44 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9460 |
0.39 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9460 |
0.39 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.47 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.47 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.47 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
259 |
0.51 |
Binding ≤ 10μM |
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5240 |
0.41 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.66 |
Functional ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
260 |
0.51 |
Functional ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.63 |
Functional ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.63 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
86 |
0.55 |
Binding ≤ 10μM |
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
0.44 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1 |
0.70 |
Functional ≤ 10μM
|
Z80094-1-O |
CHO-MG (Ovarian Cells) (cluster #1 Of 1), Other |
Other |
3 |
0.66 |
Functional ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
18 |
0.60 |
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)
|
4.34 |
7.79 |
-35.91 |
2 |
2 |
1 |
25 |
248.39 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
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 |
0.70 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.68 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
975 |
0.47 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2570 |
0.43 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.53 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
638 |
0.48 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.53 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1100 |
0.46 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1614 |
0.45 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7250 |
0.40 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2500 |
0.44 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.63 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
466 |
0.49 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.70 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2082 |
0.44 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9460 |
0.39 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9460 |
0.39 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.47 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.47 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.47 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
179 |
0.52 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
259 |
0.51 |
Binding ≤ 10μM |
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5240 |
0.41 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.66 |
Functional ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
260 |
0.51 |
Functional ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.63 |
Functional ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.63 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
86 |
0.55 |
Binding ≤ 10μM |
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
5072 |
0.41 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1 |
0.70 |
Functional ≤ 10μM
|
Z80094-1-O |
CHO-MG (Ovarian Cells) (cluster #1 Of 1), Other |
Other |
3 |
0.66 |
Functional ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
18 |
0.60 |
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)
|
4.34 |
7.8 |
-35.71 |
2 |
2 |
1 |
25 |
248.39 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
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 |
12 |
0.40 |
Binding ≤ 10μM |
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3000 |
0.28 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7500 |
0.26 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
7500 |
0.26 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7500 |
0.26 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
87 |
0.35 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
500 |
0.32 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
500 |
0.32 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2800 |
0.28 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.30 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
1800 |
0.29 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
24 |
0.38 |
Binding ≤ 10μM
|
DRD2-8-E |
Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic |
Eukaryotes |
2900 |
0.28 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
229 |
0.33 |
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)
|
1.35 |
8.86 |
-48.41 |
1 |
8 |
1 |
88 |
402.5 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.35 |
6.65 |
-16.85 |
0 |
8 |
0 |
87 |
401.492 |
6 |
↓
|
|