|
Analogs
-
32207156
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
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 |
7356 |
0.42 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5172 |
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)
|
3.53 |
10.4 |
-35.45 |
1 |
1 |
1 |
4 |
226.343 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.53 |
8.22 |
-3.05 |
0 |
1 |
0 |
3 |
225.335 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
1400 |
0.37 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
5300 |
0.34 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
12 |
0.50 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4000 |
0.34 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1400 |
0.37 |
Binding ≤ 10μM
|
CP2D6-1-E |
Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6900 |
0.33 |
ADME/T ≤ 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)
|
4.05 |
10.9 |
-42.69 |
1 |
2 |
1 |
17 |
311.474 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
8.42 |
-6.89 |
0 |
2 |
0 |
16 |
310.466 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.05 |
11.84 |
-92.52 |
2 |
2 |
2 |
19 |
312.482 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 30 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)
|
4.01 |
10.79 |
-44.88 |
2 |
1 |
1 |
17 |
278.419 |
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 |
280 |
0.42 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA1R-3-E |
Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA2AR-2-E |
Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACES-10-E |
Acetylcholinesterase (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
980 |
0.38 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2800 |
0.35 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1400 |
0.37 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.34 |
Binding ≤ 10μM
|
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.49 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
65 |
0.46 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.47 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
530 |
0.40 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
840 |
0.39 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AOFA-1-E |
Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
EDNRA-1-E |
Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
GASR-1-E |
Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
GCR-1-E |
Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
610 |
0.40 |
Binding ≤ 10μM
|
HRH2-3-E |
Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
HRH3-3-E |
Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
LYN-1-E |
Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MC4R-1-E |
Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MK14-2-E |
MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MT3-1-E |
Metallothionein-3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MTR1A-1-E |
Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NISCH-2-E |
Nischarin (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NK1R-1-E |
Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NK2R-1-E |
Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NPY1R-2-E |
Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NTR1-1-E |
Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
OPRK-4-E |
Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC5A7-2-E |
High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
150 |
0.43 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
77 |
0.45 |
Binding ≤ 10μM
|
Z104283-2-O |
Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other |
Other |
1000 |
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)
|
5.33 |
2.67 |
-39.39 |
1 |
2 |
1 |
21 |
302.482 |
8 |
↓
|
|
|
Analogs
-
5922957
-
-
5925683
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 58 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
659 |
0.43 |
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)
|
2.51 |
6.89 |
-44.33 |
3 |
2 |
1 |
37 |
268.38 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 24 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 |
63 |
0.32 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.35 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3981 |
0.24 |
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)
|
4.51 |
13.66 |
-45.59 |
2 |
5 |
1 |
45 |
427.572 |
7 |
↓
|
|
|
Analogs
-
537928
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
0.35 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.37 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.36 |
Binding ≤ 10μM
|
HRH2-3-E |
Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.37 |
Binding ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.34 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.35 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
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)
|
5.08 |
11.39 |
-55.31 |
3 |
4 |
1 |
54 |
464.029 |
7 |
↓
|
|
|
Analogs
-
3929426
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 17 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
2900 |
0.22 |
Binding ≤ 10μM
|
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
CP2J2-1-E |
Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8100 |
0.20 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
94 |
0.28 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
6700 |
0.21 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
563 |
0.25 |
Functional ≤ 10μM |
KCNH2-2-E |
HERG (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
204 |
0.27 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Functional ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
320 |
0.26 |
ADME/T ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.21 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
4950 |
0.21 |
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)
|
6.17 |
14.49 |
-42.25 |
3 |
3 |
1 |
45 |
472.693 |
9 |
↓
|
|
|
Analogs
-
3929426
-
-
2383100
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 17 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
2900 |
0.22 |
Binding ≤ 10μM
|
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2340 |
0.23 |
Binding ≤ 10μM
|
CP2J2-1-E |
Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8100 |
0.20 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
94 |
0.28 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
6700 |
0.21 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
563 |
0.25 |
Functional ≤ 10μM |
KCNH2-2-E |
HERG (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
204 |
0.27 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Functional ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
320 |
0.26 |
ADME/T ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.21 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
4950 |
0.21 |
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)
|
6.17 |
14.46 |
-42.32 |
3 |
3 |
1 |
45 |
472.693 |
9 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 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)
|
6.56 |
18.95 |
-45.51 |
1 |
3 |
1 |
31 |
470.677 |
10 |
↓
|
|
|
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 |
20 |
0.67 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
43 |
0.64 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
197 |
0.59 |
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)
|
2.41 |
6.82 |
-42.54 |
3 |
1 |
1 |
28 |
210.3 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
231 |
0.40 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
73 |
0.43 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
189 |
0.41 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
288 |
0.40 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
82 |
0.43 |
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)
|
4.36 |
6.8 |
-6.32 |
1 |
4 |
0 |
40 |
427.282 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.36 |
8.18 |
-42.64 |
2 |
4 |
1 |
44 |
428.29 |
8 |
↓
|
|
|
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
-
33753339
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 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)
|
3.31 |
9.79 |
-40.83 |
1 |
2 |
1 |
17 |
275.803 |
5 |
↓
|
|
|
Analogs
-
33753339
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 41 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)
|
3.31 |
9.72 |
-41.24 |
1 |
2 |
1 |
17 |
275.803 |
5 |
↓
|
|
|
Analogs
-
6117185
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 More
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 |
3 |
0.54 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
11 |
0.51 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.46 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
63 |
0.46 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.46 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
63 |
0.46 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
290 |
0.42 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4100 |
0.34 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
63 |
0.46 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
4 |
0.53 |
Binding ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
7943 |
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)
|
5.07 |
12.93 |
-39.97 |
1 |
1 |
1 |
4 |
288.414 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
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 |
1498 |
0.48 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
64 |
0.59 |
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)
|
3.56 |
0.83 |
-40.19 |
2 |
1 |
1 |
16 |
226.343 |
5 |
↓
|
|
|
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 |
754 |
0.48 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
386 |
0.50 |
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)
|
3.83 |
9.82 |
-39.56 |
2 |
1 |
1 |
17 |
240.37 |
6 |
↓
|
|
|
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 |
1151 |
0.44 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
70 |
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)
|
4.07 |
3.17 |
-35.15 |
1 |
1 |
1 |
4 |
254.397 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 30 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2758 |
0.49 |
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)
|
2.58 |
-0.92 |
-44.93 |
3 |
1 |
1 |
27 |
212.316 |
4 |
↓
|
|
|
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 |
1636 |
0.45 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
75 |
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)
|
3.80 |
3.04 |
-36.17 |
1 |
1 |
1 |
4 |
240.37 |
5 |
↓
|
|
|
Analogs
-
43190979
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 51 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 |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3000 |
0.37 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3000 |
0.37 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
3000 |
0.37 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
3000 |
0.37 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
0.48 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.48 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.48 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
41 |
0.49 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
89 |
0.47 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
206 |
0.45 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
170 |
0.45 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.60 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
5000 |
0.35 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.37 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8500 |
0.34 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.41 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Functional ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
196 |
0.45 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
300 |
0.43 |
Binding ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
5400 |
0.35 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
61 |
0.48 |
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)
|
4.19 |
12.75 |
-36.66 |
1 |
1 |
1 |
4 |
278.419 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 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 |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Binding ≤ 10μM
|
5HT3B-2-E |
Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.51 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8010 |
0.36 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1900 |
0.40 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
43 |
0.52 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
43 |
0.52 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
76 |
0.50 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
76 |
0.50 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1420 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2841 |
0.39 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Binding ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.55 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
14 |
0.55 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
26 |
0.53 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2900 |
0.39 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
880 |
0.42 |
Functional ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
828 |
0.43 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
99 |
0.49 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
26 |
0.53 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.37 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
3 |
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)
|
3.62 |
10.31 |
-40.2 |
1 |
2 |
1 |
8 |
265.38 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
3.20 |
6.56 |
-36.76 |
5 |
7 |
1 |
106 |
476.454 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 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 |
5 |
0.58 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
69 |
0.50 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
39 |
0.52 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
265 |
0.46 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
20 |
0.54 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
18 |
0.54 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4167 |
0.38 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5723 |
0.37 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
260 |
0.46 |
Binding ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
1460 |
0.41 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
608 |
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)
|
2.72 |
9.13 |
-38.55 |
1 |
3 |
1 |
21 |
266.368 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.72 |
6.69 |
-7.19 |
0 |
3 |
0 |
19 |
265.36 |
0 |
↓
|
|
|
Analogs
-
2227
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.58 |
Binding ≤ 10μM |
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
0.37 |
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)
|
3.47 |
11.37 |
-38.89 |
1 |
2 |
1 |
17 |
279.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
8.91 |
-5.89 |
0 |
2 |
0 |
16 |
278.399 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 113 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
190 |
1.18 |
Binding ≤ 10μM
|
HRH2-2-E |
Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1200 |
1.04 |
Binding ≤ 10μM
|
HRH3-1-E |
Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
77 |
1.24 |
Binding ≤ 10μM
|
HRH4-2-E |
Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
75 |
1.25 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
45 |
1.29 |
Functional ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
650 |
1.08 |
Functional ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
88 |
1.23 |
Functional ≤ 10μM
|
HRH4-2-E |
Histamine H4 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1800 |
1.01 |
Functional ≤ 10μM
|
Z50512-3-O |
Cavia Porcellus (cluster #3 Of 7), Other |
Other |
980 |
1.05 |
Functional ≤ 10μM
|
Z50597-3-O |
Rattus Norvegicus (cluster #3 Of 12), Other |
Other |
62 |
1.26 |
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)
|
-0.85 |
0.85 |
-42.34 |
4 |
3 |
1 |
56 |
112.156 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.85 |
1.31 |
-96.9 |
5 |
3 |
2 |
58 |
113.164 |
2 |
↓
|
|
|
Analogs
-
34039244
-
-
34039245
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
78 |
0.27 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.19 |
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)
|
4.86 |
14.46 |
-79.49 |
3 |
5 |
0 |
85 |
501.667 |
10 |
↓
|
|
|
Analogs
-
34039244
-
-
34039245
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 53 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
78 |
0.27 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.19 |
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)
|
4.86 |
14.42 |
-75.23 |
3 |
5 |
0 |
85 |
501.667 |
10 |
↓
|
|
|
Analogs
-
1530611
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 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 |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
94 |
0.47 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.56 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
300 |
0.43 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH2-2-E |
Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH3-1-E |
Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
5470 |
0.35 |
Binding ≤ 10μM
|
PRIO-1-E |
Prion Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.57 |
Binding ≤ 10μM |
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
74 |
0.48 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
42 |
0.49 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.55 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.38 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3400 |
0.36 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.48 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
810 |
0.41 |
Functional ≤ 10μM
|
DRD2-14-E |
Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
65 |
0.48 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
46 |
0.49 |
Binding ≤ 10μM |
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
12 |
0.53 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1259 |
0.39 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
300 |
0.43 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
85 |
0.47 |
Functional ≤ 10μM
|
Z81138-1-O |
ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
5000 |
0.35 |
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)
|
4.16 |
12.58 |
-35.72 |
1 |
2 |
1 |
8 |
281.423 |
4 |
↓
|
|
|
Analogs
-
2570877
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 43 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 |
5000 |
0.34 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.34 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.34 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.34 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.53 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
ADA1D-2-E |
Alpha-1d Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
ADA2A-2-E |
Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
51 |
0.46 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
51 |
0.46 |
Binding ≤ 10μM
|
ADA2C-2-E |
Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
51 |
0.46 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
55 |
0.46 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.46 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.46 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.47 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
Binding ≤ 10μM
|
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7000 |
0.33 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4400 |
0.34 |
Functional ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.34 |
Functional ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.34 |
Functional ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
720 |
0.39 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
900 |
0.38 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
90 |
0.45 |
Functional ≤ 10μM
|
DRD2-14-E |
Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic |
Eukaryotes |
56 |
0.46 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
75 |
0.45 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.34 |
Functional ≤ 10μM
|
Z50466-1-O |
Trypanosoma Cruzi (cluster #1 Of 8), Other |
Other |
8000 |
0.32 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
9500 |
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)
|
4.82 |
13 |
-36.13 |
1 |
2 |
1 |
8 |
315.868 |
4 |
↓
|
|
|
Analogs
-
43190979
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 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 |
170 |
0.47 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
170 |
0.47 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
450 |
0.44 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
450 |
0.44 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
450 |
0.44 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.58 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7000 |
0.36 |
Functional ≤ 10μM
|
CP2D6-1-E |
Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2600 |
0.39 |
ADME/T ≤ 10μM
|
CP2DQ-1-E |
Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
0.40 |
ADME/T ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.37 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
6700 |
0.36 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
7 |
0.57 |
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)
|
3.94 |
10.7 |
-40.42 |
2 |
1 |
1 |
17 |
264.392 |
3 |
↓
|
|
|
Analogs
-
20245
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 45 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 |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
160 |
0.48 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
5820 |
0.37 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.57 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM |
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3000 |
0.39 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
182 |
0.47 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.38 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7800 |
0.36 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.39 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
6532 |
0.36 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1585 |
0.41 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
6100 |
0.37 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
70 |
0.50 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
80 |
0.50 |
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)
|
3.92 |
10.5 |
-39.26 |
2 |
2 |
1 |
20 |
267.396 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4 |
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)
|
3.47 |
11.71 |
-35.92 |
1 |
2 |
1 |
17 |
291.418 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
12.07 |
-90.33 |
2 |
2 |
2 |
19 |
292.426 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 47 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)
|
3.32 |
11.77 |
-54.58 |
1 |
5 |
0 |
57 |
388.895 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
11.3 |
-61.05 |
1 |
5 |
0 |
57 |
388.895 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
9.46 |
-48.26 |
0 |
5 |
-1 |
56 |
387.887 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 59 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)
|
3.32 |
11.75 |
-54.34 |
1 |
5 |
0 |
57 |
388.895 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
11.36 |
-60.96 |
1 |
5 |
0 |
57 |
388.895 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
9.49 |
-48.34 |
0 |
5 |
-1 |
56 |
387.887 |
8 |
↓
|
|