|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
60 |
0.35 |
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)
|
-0.25 |
0.07 |
-19.73 |
5 |
13 |
0 |
184 |
405.371 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
0.44 |
-30.08 |
6 |
13 |
1 |
185 |
406.379 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
-4.4 |
-33.38 |
6 |
13 |
1 |
185 |
406.379 |
6 |
↓
|
|
|
Analogs
-
3932652
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
66 |
0.36 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.45 |
0.54 |
-17.99 |
6 |
11 |
0 |
164 |
391.432 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.45 |
0.83 |
-28.29 |
7 |
11 |
1 |
165 |
392.44 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.45 |
-4.37 |
-27.77 |
7 |
11 |
1 |
165 |
392.44 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 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 |
95 |
0.55 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.65 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.65 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
1300 |
0.46 |
Binding ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADCY4-1-E |
Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADCY6-1-E |
Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADCY8-2-E |
Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.48 |
5.57 |
-7.83 |
1 |
6 |
0 |
73 |
248.286 |
1 |
↓
|
|
|
Analogs
-
39849976
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
0 |
0.00 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
0.63 |
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)
|
2.24 |
8.27 |
-12.68 |
0 |
3 |
0 |
35 |
258.346 |
1 |
↓
|
|
|
Analogs
-
31944363
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
0.53 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9700 |
0.32 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.75 |
10.2 |
-11.88 |
0 |
3 |
0 |
35 |
306.39 |
2 |
↓
|
|
|
Analogs
-
31944350
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
0 |
0.00 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
29 |
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)
|
3.69 |
9.73 |
-11.72 |
0 |
3 |
0 |
35 |
294.379 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
6 |
0.72 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3790 |
0.47 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.66 |
7.04 |
-12.69 |
0 |
3 |
0 |
35 |
232.308 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
6 |
0.68 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
18 |
0.64 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.72 |
7.67 |
-13.41 |
0 |
3 |
0 |
35 |
244.319 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2050 |
0.28 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
238 |
0.33 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.25 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.17 |
13.76 |
-7.46 |
0 |
4 |
0 |
56 |
399.556 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 51 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9400 |
0.50 |
Binding ≤ 10μM
|
KCNH2-3-E |
HERG (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
4898 |
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)
|
0.06 |
4.9 |
-11.47 |
0 |
6 |
0 |
62 |
194.194 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 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 |
540 |
0.35 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
530 |
0.35 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
30 |
0.42 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
42 |
0.41 |
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)
|
2.12 |
10.13 |
-45.92 |
5 |
9 |
1 |
129 |
338.351 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
9.61 |
-15.7 |
4 |
9 |
0 |
127 |
337.343 |
5 |
↓
|
|
|
Analogs
-
6265806
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
3 |
0.57 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
860 |
0.40 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
860 |
0.40 |
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)
|
2.86 |
8.07 |
-8.37 |
1 |
6 |
0 |
73 |
284.319 |
3 |
↓
|
|
|
Analogs
-
597419
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
76 |
0.38 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5700 |
0.28 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.04 |
-8.58 |
-13.38 |
3 |
9 |
0 |
114 |
363.418 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
265 |
0.42 |
Binding ≤ 10μM
|
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
440 |
0.40 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2100 |
0.36 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3100 |
0.35 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.55 |
Binding ≤ 10μM |
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
5 |
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)
|
2.60 |
7.64 |
-8.91 |
1 |
6 |
0 |
68 |
295.346 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
115 |
0.44 |
Binding ≤ 10μM
|
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
265 |
0.42 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3100 |
0.35 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3330 |
0.35 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
10 |
0.51 |
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)
|
2.60 |
7.64 |
-8.93 |
1 |
6 |
0 |
68 |
295.346 |
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)
|
1.72 |
4.03 |
-15.89 |
4 |
10 |
0 |
134 |
510.292 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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 |
1060 |
0.44 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6040 |
0.38 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.62 |
1.36 |
-7.32 |
0 |
3 |
0 |
43 |
296.413 |
6 |
↓
|
|
|
Analogs
-
4284547
-
Draw
Identity
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Vendors
And 5 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 |
1260 |
0.43 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4690 |
0.39 |
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)
|
3.85 |
0.98 |
-7.09 |
0 |
3 |
0 |
43 |
298.429 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
1790 |
0.42 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4630 |
0.39 |
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)
|
3.71 |
1.27 |
-7.44 |
0 |
3 |
0 |
43 |
298.429 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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 |
1111 |
0.29 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
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)
|
3.16 |
10.9 |
-14.99 |
2 |
9 |
0 |
109 |
389.419 |
6 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 13 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4650 |
0.29 |
Binding ≤ 10μM
|
AA2AR-4-E |
Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
9230 |
0.27 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
887 |
0.33 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.04 |
12.01 |
-10.96 |
1 |
5 |
0 |
65 |
355.434 |
8 |
↓
|
|
|
Analogs
-
22059332
-
-
1661187
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 32 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)
|
-0.37 |
-5.85 |
-13.27 |
5 |
9 |
0 |
140 |
285.235 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
210 |
0.55 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3000 |
0.45 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6600 |
0.43 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY6-1-E |
Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY7-1-E |
Adenylate Cyclase Type VII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY8-2-E |
Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
ADCY9-1-E |
Adenylate Cyclase Type IX (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.47 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2700 |
0.46 |
Functional ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
680 |
0.51 |
Functional ≤ 10μM
|
Z50512-5-O |
Cavia Porcellus (cluster #5 Of 7), Other |
Other |
8100 |
0.42 |
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)
|
1.75 |
0.06 |
-10.94 |
1 |
6 |
0 |
72 |
236.275 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
1 |
0.55 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
300 |
0.40 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
300 |
0.40 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
300 |
0.40 |
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)
|
3.87 |
9.58 |
-7.95 |
1 |
6 |
0 |
73 |
312.373 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
920 |
0.44 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.43 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2100 |
0.42 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.48 |
6.59 |
-10.22 |
1 |
4 |
0 |
55 |
273.361 |
3 |
↓
|
|
|
Analogs
-
6969756
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 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 |
1700 |
0.38 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4600 |
0.36 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.06 |
7.52 |
-9.41 |
1 |
4 |
0 |
55 |
315.785 |
3 |
↓
|
|
|
Analogs
-
6347080
-
-
6422555
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
1700 |
0.40 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8700 |
0.35 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3400 |
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)
|
2.41 |
7 |
-10.62 |
1 |
4 |
0 |
55 |
281.34 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.41 |
7.26 |
-36.84 |
2 |
4 |
1 |
56 |
282.348 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
930 |
0.40 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
920 |
0.40 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5000 |
0.35 |
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 |
6.28 |
-11.44 |
2 |
5 |
0 |
67 |
296.355 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
And 6 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 |
31 |
0.53 |
Binding ≤ 10μM
|
AA2AR-2-E |
Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4400 |
0.37 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
410 |
0.45 |
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)
|
3.46 |
-1.46 |
-10.12 |
1 |
4 |
0 |
54 |
281.34 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.89 |
7.88 |
-10.35 |
2 |
6 |
0 |
82 |
285.694 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 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 |
2170 |
0.44 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6200 |
0.41 |
Binding ≤ 10μM
|
ANDR-1-E |
Androgen Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.51 |
Functional ≤ 10μM
|
Z104301-4-O |
GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other |
Other |
1900 |
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)
|
3.47 |
6.79 |
-12.04 |
1 |
3 |
0 |
50 |
238.242 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
7.78 |
-58.4 |
0 |
3 |
-1 |
53 |
237.234 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.59 |
10.81 |
-11.79 |
2 |
8 |
0 |
100 |
345.366 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.95 |
2.24 |
-14.07 |
0 |
8 |
0 |
80 |
412.49 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
-0.40 |
2.5 |
-45.67 |
1 |
8 |
1 |
82 |
413.498 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 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 |
95 |
0.45 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
706 |
0.39 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
590 |
0.40 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
795 |
0.39 |
Binding ≤ 10μM
|
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.57 |
Functional ≤ 10μM |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
69 |
0.46 |
Functional ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
69 |
0.46 |
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)
|
3.24 |
8.99 |
-7.17 |
1 |
6 |
0 |
73 |
304.394 |
5 |
↓
|
|
|
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)
|
2.71 |
-10.66 |
-15.83 |
4 |
10 |
0 |
134 |
544.737 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 78 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 |
9800 |
0.54 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9400 |
0.54 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9000 |
0.54 |
Binding ≤ 10μM
|
AA3R-2-E |
Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
14 |
0.85 |
Binding ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
ADCY4-1-E |
Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
ADCY6-1-E |
Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
ADCY8-2-E |
Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
940 |
0.65 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4800 |
0.57 |
Functional ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4800 |
0.57 |
Functional ≤ 10μM
|
Z50597-2-O |
Rattus Norvegicus (cluster #2 Of 5), Other |
Other |
9000 |
0.54 |
Binding ≤ 10μM
|
Z50512-5-O |
Cavia Porcellus (cluster #5 Of 7), Other |
Other |
6520 |
0.56 |
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)
|
0.00 |
3.24 |
-11.33 |
1 |
6 |
0 |
73 |
180.167 |
0 |
↓
|
|
|
Analogs
-
1802
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 24 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2890 |
0.31 |
Binding ≤ 10μM
|
AA2AR-4-E |
Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8290 |
0.28 |
Binding ≤ 10μM
|
CAC1A-1-E |
Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
CAC1B-1-E |
Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.48 |
Binding ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.48 |
Binding ≤ 10μM
|
CAC1E-1-E |
Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
CAC1G-1-E |
Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
CAC1H-1-E |
Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
CAC1I-1-E |
Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM |
KCNA5-1-E |
Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6100 |
0.29 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
4300 |
0.30 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.48 |
Functional ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.48 |
Functional ≤ 10μM
|
TRPA1-4-E |
Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
400 |
0.36 |
Functional ≤ 10μM |
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
ADME/T ≤ 10μM
|
Z50592-1-O |
Oryctolagus Cuniculus (cluster #1 Of 1), Other |
Other |
1 |
0.50 |
Binding ≤ 10μM
|
Z102306-1-O |
Aorta (cluster #1 Of 6), Other |
Other |
20 |
0.43 |
Functional ≤ 10μM
|
Z102372-1-O |
Aorta (cluster #1 Of 1), Other |
Other |
9 |
0.45 |
Functional ≤ 10μM |
Z102380-2-O |
Ileum (cluster #2 Of 3), Other |
Other |
15 |
0.44 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
7943 |
0.29 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
6000 |
0.29 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
4 |
0.47 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
7 |
0.46 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
9 |
0.45 |
Functional ≤ 10μM
|
Z80051-1-O |
C6-BU-1 (cluster #1 Of 1), Other |
Other |
1000 |
0.34 |
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)
|
2.32 |
8.22 |
-42.09 |
0 |
8 |
-1 |
117 |
345.331 |
5 |
↓
|
Ref
Reference (pH 7)
|
2.32 |
7.84 |
-40.28 |
0 |
8 |
-1 |
117 |
345.331 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.52 |
7.32 |
-14.24 |
2 |
10 |
0 |
124 |
508.604 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
6.07 |
-41.35 |
1 |
10 |
-1 |
127 |
507.596 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.52 |
9.54 |
-56.24 |
3 |
10 |
1 |
125 |
509.612 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4660 |
0.28 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.44 |
-2.43 |
-22.45 |
5 |
10 |
0 |
146 |
373.369 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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 |
8000 |
0.45 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4230 |
0.47 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5390 |
0.46 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.47 |
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)
|
0.67 |
6.43 |
-11.29 |
0 |
6 |
0 |
62 |
242.666 |
2 |
↓
|
|
|
Analogs
-
1249619
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
320 |
0.36 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.42 |
11.87 |
-12.09 |
0 |
7 |
0 |
65 |
339.399 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.42 |
11.83 |
-49.16 |
1 |
7 |
1 |
66 |
340.407 |
3 |
↓
|
|
|
Analogs
-
5453327
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 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 |
3430 |
0.33 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3310 |
0.33 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.27 |
-1.34 |
-12.84 |
0 |
8 |
0 |
78 |
315.333 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.32 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.35 |
9.53 |
-16.4 |
2 |
12 |
0 |
125 |
503.567 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
270 |
0.34 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
26 |
0.39 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
35 |
0.39 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
660 |
0.32 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.35 |
7.23 |
-47.09 |
2 |
9 |
1 |
94 |
368.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.35 |
4.84 |
-18.78 |
1 |
9 |
0 |
92 |
367.413 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
1730 |
0.28 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
14 |
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)
|
1.79 |
8.67 |
-46.92 |
2 |
9 |
1 |
94 |
396.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.79 |
6.28 |
-18.72 |
1 |
9 |
0 |
92 |
395.467 |
5 |
↓
|
|
|
Analogs
-
7996842
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.20 |
9.55 |
-11.56 |
0 |
6 |
0 |
62 |
330.775 |
2 |
↓
|
|
|
Analogs
-
70616440
-
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 |
34 |
0.52 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2700 |
0.39 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2700 |
0.39 |
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)
|
2.84 |
8.72 |
-10.49 |
1 |
5 |
0 |
55 |
267.336 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(E)-8-(2,3,4-Trimethoxystyryl)caffeine; (E)-8-(2-(2,3,4-Trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-; LS-127060
(E)-8-(2,3,4-Trimethoxystyryl)ca…
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Vendors
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 |
6920 |
0.26 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
206 |
0.33 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
206 |
0.33 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.19 |
8.32 |
-15.93 |
0 |
9 |
0 |
90 |
386.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
8.74 |
-45.04 |
1 |
9 |
1 |
91 |
387.416 |
5 |
↓
|
|
|
Analogs
-
4910592
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
4100 |
0.44 |
Binding ≤ 10μM
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7000 |
0.42 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7000 |
0.42 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.02 |
7.62 |
-10.03 |
1 |
5 |
0 |
55 |
227.271 |
2 |
↓
|
|