|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.16 |
6.26 |
-6.75 |
2 |
3 |
0 |
36 |
263.65 |
2 |
↓
|
|
|
Analogs
-
967970
-
-
967971
-
-
1224
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABCC8-1-E |
Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.42 |
Binding ≤ 10μM |
ABCC9-1-E |
Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
500 |
0.42 |
Binding ≤ 10μM |
IRK11-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
500 |
0.42 |
Binding ≤ 10μM |
IRK8-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.42 |
Binding ≤ 10μM |
ABCC8-1-E |
Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
570 |
0.42 |
Functional ≤ 10μM
|
ABCC9-1-E |
Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
570 |
0.42 |
Functional ≤ 10μM
|
IRK11-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
570 |
0.42 |
Functional ≤ 10μM
|
IRK8-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
570 |
0.42 |
Functional ≤ 10μM
|
Z102306-1-O |
Aorta (cluster #1 Of 6), Other |
Other |
98 |
0.47 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
600 |
0.41 |
Functional ≤ 10μM |
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
1960 |
0.38 |
Functional ≤ 10μM |
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
700 |
0.41 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
420 |
0.43 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
74 |
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)
|
1.41 |
5.1 |
-12.95 |
1 |
5 |
0 |
74 |
286.331 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 31 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 |
450 |
0.44 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
23 |
0.53 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM |
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
26 |
0.53 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
376 |
0.45 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7900 |
0.36 |
Binding ≤ 10μM |
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
9 |
0.56 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
77 |
0.50 |
Functional ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Functional ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
35 |
0.52 |
Functional ≤ 10μM
|
Z50588-6-O |
Canis Familiaris (cluster #6 Of 7), Other |
Other |
49 |
0.51 |
Functional ≤ 10μM |
Z50592-1-O |
Oryctolagus Cuniculus (cluster #1 Of 8), Other |
Other |
2400 |
0.39 |
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)
|
1.40 |
4.17 |
-47.88 |
3 |
5 |
1 |
66 |
296.416 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.40 |
1.7 |
-14.32 |
2 |
5 |
0 |
65 |
295.408 |
6 |
↓
|
|
|
Analogs
-
13743776
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
2300 |
0.53 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.85 |
2.44 |
-31.05 |
3 |
3 |
1 |
49 |
203.265 |
0 |
↓
|
|
|
Analogs
-
13743775
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
2300 |
0.53 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.85 |
1.01 |
-5.82 |
2 |
3 |
0 |
48 |
202.257 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
E1BN64-1-E |
Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.53 |
Binding ≤ 10μM
|
O77823-1-E |
Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.46 |
Binding ≤ 10μM
|
PDE1A-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.46 |
Binding ≤ 10μM
|
PDE3A-2-E |
Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.53 |
Binding ≤ 10μM |
PDE3B-2-E |
Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.53 |
Binding ≤ 10μM |
PDE4A-3-E |
Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6000 |
0.46 |
Binding ≤ 10μM
|
PDE4B-2-E |
Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.46 |
Binding ≤ 10μM
|
PDE4C-2-E |
Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.46 |
Binding ≤ 10μM
|
PDE4D-2-E |
Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.46 |
Binding ≤ 10μM
|
PDE5A-2-E |
Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.46 |
Binding ≤ 10μM
|
Q864F1-1-E |
Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
740 |
0.54 |
Binding ≤ 10μM
|
Q9XSW7-1-E |
Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
843 |
0.53 |
Binding ≤ 10μM
|
PGH1-1-E |
Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4700 |
0.47 |
Functional ≤ 10μM
|
Z102213-1-O |
Blood (cluster #1 Of 2), Other |
Other |
4700 |
0.47 |
Functional ≤ 10μM
|
Z102306-1-O |
Aorta (cluster #1 Of 6), Other |
Other |
122 |
0.60 |
Functional ≤ 10μM
|
Z50512-5-O |
Cavia Porcellus (cluster #5 Of 7), Other |
Other |
4700 |
0.47 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
9000 |
0.44 |
Functional ≤ 10μM
|
Z50588-6-O |
Canis Familiaris (cluster #6 Of 7), Other |
Other |
700 |
0.54 |
Functional ≤ 10μM
|
Z50589-1-O |
Felis Catus (cluster #1 Of 2), Other |
Other |
7700 |
0.45 |
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)
|
0.94 |
4.19 |
-16.01 |
1 |
4 |
0 |
70 |
211.224 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.40 |
2.16 |
-43.19 |
0 |
4 |
-1 |
73 |
210.216 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 29 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5900 |
0.46 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8000 |
0.45 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9100 |
0.44 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
800 |
0.53 |
Binding ≤ 10μM
|
PDE1A-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.48 |
Binding ≤ 10μM
|
PDE1B-1-E |
Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.48 |
Binding ≤ 10μM
|
PDE1C-1-E |
Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.48 |
Binding ≤ 10μM
|
PDE3A-1-E |
Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE3B-1-E |
Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE4A-3-E |
Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE4B-2-E |
Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE4C-2-E |
Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE4D-2-E |
Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6900 |
0.45 |
Binding ≤ 10μM
|
PDE5A-1-E |
Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3020 |
0.48 |
Binding ≤ 10μM
|
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.47 |
Binding ≤ 10μM
|
PDE7B-1-E |
Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.47 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.50 |
Binding ≤ 10μM
|
SCN2A-2-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.50 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.50 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.50 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8000 |
0.45 |
Functional ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6300 |
0.46 |
Functional ≤ 10μM
|
PDE1B-2-E |
Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
100 |
0.61 |
Functional ≤ 10μM
|
PDE1C-2-E |
Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
100 |
0.61 |
Functional ≤ 10μM
|
Q9EPR9-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.61 |
Functional ≤ 10μM
|
Z50597-2-O |
Rattus Norvegicus (cluster #2 Of 5), Other |
Other |
800 |
0.53 |
Binding ≤ 10μM
|
Z50588-1-O |
Canis Familiaris (cluster #1 Of 7), Other |
Other |
5500 |
0.46 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
3500 |
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)
|
1.12 |
5.25 |
-10.93 |
1 |
6 |
0 |
73 |
222.248 |
2 |
↓
|
|
|
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)
|
1.53 |
-1.26 |
-7.04 |
2 |
3 |
0 |
49 |
134.138 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.53 |
0.53 |
-47.28 |
1 |
3 |
-1 |
52 |
133.13 |
0 |
↓
|
|
|
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)
|
7.77 |
17.38 |
-40.69 |
1 |
2 |
1 |
14 |
450.693 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.16 |
Binding ≤ 10μM
|
PTAFR-2-E |
Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.26 |
Binding ≤ 10μM |
PTAFR-1-E |
Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.26 |
Functional ≤ 10μM
|
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
6600 |
0.16 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
29 |
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)
|
4.88 |
16.7 |
-28.15 |
2 |
9 |
0 |
111 |
605.098 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.16 |
Binding ≤ 10μM
|
PTAFR-2-E |
Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.26 |
Binding ≤ 10μM |
PTAFR-1-E |
Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.26 |
Functional ≤ 10μM
|
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
6600 |
0.16 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
29 |
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)
|
4.88 |
16.55 |
-28.49 |
2 |
9 |
0 |
111 |
605.098 |
8 |
↓
|
|
|
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)
|
-1.12 |
-2.04 |
-15.96 |
5 |
10 |
0 |
148 |
294.271 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50588-4-O |
Canis Familiaris (cluster #4 Of 7), Other |
Other |
10000 |
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)
|
0.91 |
1.23 |
-52.09 |
0 |
5 |
-1 |
66 |
185.166 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
-3.73 |
-1.16 |
-32.05 |
2 |
5 |
1 |
65 |
187.182 |
0 |
↓
|
|
|
Analogs
-
3651042
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 69 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-3-E |
Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.90 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT3A-4-E |
Serotonin 3a (5-HT3a) Receptor (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
87 |
0.76 |
Binding ≤ 10μM |
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
37 |
0.80 |
Binding ≤ 10μM |
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
250 |
0.71 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
93 |
0.76 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
79 |
0.76 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9690 |
0.54 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
523 |
0.68 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
740 |
0.66 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.86 |
Functional ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Functional ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Functional ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Functional ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.77 |
Functional ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Functional ≤ 10μM
|
5HT2C-1-E |
5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.82 |
Functional ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.68 |
Functional ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.90 |
Functional ≤ 10μM |
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
15 |
0.84 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50588-4-O |
Canis Familiaris (cluster #4 Of 7), Other |
Other |
210 |
0.72 |
Functional ≤ 10μM
|
Z50592-1-O |
Oryctolagus Cuniculus (cluster #1 Of 8), Other |
Other |
300 |
0.70 |
Functional ≤ 10μM
|
Z50597-10-O |
Rattus Norvegicus (cluster #10 Of 12), Other |
Other |
919 |
0.65 |
Functional ≤ 10μM
|
Z80334-1-O |
NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other |
Other |
298 |
0.70 |
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)
|
0.57 |
0.5 |
-47.88 |
5 |
3 |
1 |
64 |
177.227 |
2 |
↓
|
|
|
Analogs
-
4475164
-
-
4499039
-
-
4499043
-
-
4499047
-
-
9207398
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
17 |
0.49 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.51 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.51 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
85 |
0.45 |
Binding ≤ 10μM
|
OXGR1-1-E |
G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
37 |
0.47 |
Binding ≤ 10μM
|
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
55 |
0.46 |
Functional ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
394 |
0.41 |
Functional ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
394 |
0.41 |
Functional ≤ 10μM
|
AA3R-1-E |
Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
89 |
0.45 |
Functional ≤ 10μM
|
Z100273-1-O |
P3 Purinoceptor (cluster #1 Of 1), Other |
Other |
37 |
0.47 |
Binding ≤ 10μM
|
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other |
Other |
40 |
0.47 |
Functional ≤ 10μM
|
Z50587-5-O |
Homo Sapiens (cluster #5 Of 9), Other |
Other |
600 |
0.40 |
Functional ≤ 10μM
|
Z50588-3-O |
Canis Familiaris (cluster #3 Of 7), Other |
Other |
150 |
0.43 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
160 |
0.43 |
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)
|
-0.74 |
-1.18 |
-15.18 |
5 |
10 |
0 |
148 |
308.298 |
3 |
↓
|
|
|
|
|
Analogs
-
3201876
-
-
3201878
-
-
3830179
-
-
3978047
-
-
3978049
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 41 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.61 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.61 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.61 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
100 |
0.52 |
Binding ≤ 10μM
|
ADK-1-E |
Adenosine Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8900 |
0.37 |
Binding ≤ 10μM
|
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
310 |
0.48 |
Functional ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
150 |
0.50 |
Functional ≤ 10μM
|
AA3R-1-E |
Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
290 |
0.48 |
Functional ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
150 |
0.50 |
Functional ≤ 10μM
|
Z50587-5-O |
Homo Sapiens (cluster #5 Of 9), Other |
Other |
6000 |
0.38 |
Functional ≤ 10μM
|
Z50588-2-O |
Canis Familiaris (cluster #2 Of 7), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z80945-1-O |
HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
700 |
0.45 |
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 |
-4.39 |
-15.03 |
5 |
9 |
0 |
140 |
267.245 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 94 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HCAR2-2-E |
HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
270 |
1.02 |
Binding ≤ 10μM
|
HCAR2-2-E |
HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
29 |
1.17 |
Functional ≤ 10μM |
Z50588-6-O |
Canis Familiaris (cluster #6 Of 7), Other |
Other |
2700 |
0.87 |
Functional ≤ 10μM
|
Z50597-8-O |
Rattus Norvegicus (cluster #8 Of 12), Other |
Other |
960 |
0.94 |
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)
|
0.27 |
3.29 |
-45.83 |
0 |
3 |
-1 |
53 |
122.103 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.27 |
3.74 |
-46.83 |
1 |
3 |
0 |
54 |
123.111 |
1 |
↓
|
|
|
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)
|
-0.75 |
-0.58 |
-16.18 |
5 |
10 |
0 |
148 |
320.309 |
3 |
↓
|
|
|
Analogs
-
8195647
-
-
8195649
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KAPCA-4-E |
CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
98 |
0.47 |
Binding ≤ 10μM
|
KPCA-3-E |
Protein Kinase C Alpha (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCB-4-E |
Protein Kinase C Beta (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCD-2-E |
Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCE-2-E |
Protein Kinase C Epsilon (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCG-3-E |
Protein Kinase C Gamma (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCL-1-E |
Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
KPCT-2-E |
Protein Kinase C Theta (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM |
SPHK1-2-E |
Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3860 |
0.36 |
Binding ≤ 10μM
|
SPHK2-2-E |
Sphingosine Kinase 2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1560 |
0.39 |
Binding ≤ 10μM
|
Z50588-7-O |
Canis Familiaris (cluster #7 Of 7), Other |
Other |
4200 |
0.36 |
Functional ≤ 10μM |
Z81072-3-O |
Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other |
Other |
2010 |
0.38 |
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)
|
5.15 |
-4.7 |
-40.68 |
5 |
3 |
1 |
68 |
300.507 |
15 |
↓
|
|
|
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)
|
1.50 |
5.21 |
-12.17 |
1 |
4 |
0 |
51 |
225.251 |
2 |
↓
|
Ref
Reference (pH 7)
|
1.96 |
3.26 |
-11.44 |
1 |
4 |
0 |
51 |
225.251 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.14 |
3.06 |
-11.19 |
1 |
3 |
0 |
38 |
148.165 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.60 |
1.13 |
-11.88 |
1 |
3 |
0 |
38 |
148.165 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
300 |
0.51 |
Functional ≤ 10μM
|
Z50588-4-O |
Canis Familiaris (cluster #4 Of 7), Other |
Other |
300 |
0.51 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.62 |
1.65 |
-13.32 |
3 |
5 |
0 |
78 |
247.298 |
5 |
↓
|
|