|
Analogs
-
26163
-
Draw
Identity
99%
90%
80%
70%
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)
|
4.41 |
8.9 |
-10.49 |
2 |
3 |
0 |
42 |
307.422 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8300 |
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)
|
4.22 |
9.36 |
-16.12 |
2 |
5 |
0 |
85 |
309.35 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
4.22 |
9.34 |
-35.45 |
3 |
5 |
1 |
86 |
310.358 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8300 |
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)
|
4.24 |
9.22 |
-15.22 |
2 |
5 |
0 |
85 |
309.35 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
4.24 |
9.38 |
-37.94 |
3 |
5 |
1 |
86 |
310.358 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.16 |
9.4 |
-11.13 |
2 |
2 |
0 |
39 |
332.35 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
5.16 |
9.59 |
-31.06 |
3 |
2 |
1 |
40 |
333.358 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.18 |
9.53 |
-11.01 |
2 |
2 |
0 |
39 |
332.35 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
5.18 |
9.73 |
-32.72 |
3 |
2 |
1 |
40 |
333.358 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.20 |
9.52 |
-10.08 |
2 |
2 |
0 |
39 |
332.35 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
5.20 |
9.71 |
-33.07 |
3 |
2 |
1 |
40 |
333.358 |
2 |
↓
|
|
|
Analogs
-
26163
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.13 |
9.86 |
-8.67 |
2 |
2 |
0 |
39 |
292.407 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.13 |
10.05 |
-30.38 |
3 |
2 |
1 |
40 |
293.415 |
1 |
↓
|
|
|
Analogs
-
26163
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.13 |
9.72 |
-9.65 |
2 |
2 |
0 |
39 |
292.407 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.13 |
9.91 |
-30.77 |
3 |
2 |
1 |
40 |
293.415 |
1 |
↓
|
|
|
Analogs
-
26163
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.13 |
9.84 |
-9.51 |
2 |
2 |
0 |
39 |
292.407 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.13 |
10.03 |
-30.85 |
3 |
2 |
1 |
40 |
293.415 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1600 |
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)
|
3.95 |
7.74 |
-13.31 |
2 |
4 |
0 |
57 |
324.405 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.95 |
7.93 |
-35.83 |
3 |
4 |
1 |
59 |
325.413 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.35 |
7.46 |
-11.75 |
2 |
4 |
0 |
57 |
324.405 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.35 |
7.65 |
-32.34 |
3 |
4 |
1 |
59 |
325.413 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
7.67 |
-14.23 |
2 |
5 |
0 |
67 |
354.431 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.94 |
7.87 |
-38.57 |
3 |
5 |
1 |
68 |
355.439 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.14 |
8.07 |
-13.24 |
2 |
5 |
0 |
67 |
354.431 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.14 |
8.27 |
-35.19 |
3 |
5 |
1 |
68 |
355.439 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-1-E |
Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8000 |
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)
|
5.59 |
9.49 |
-9.43 |
2 |
2 |
0 |
39 |
333.243 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.59 |
9.68 |
-32.83 |
3 |
2 |
1 |
40 |
334.251 |
1 |
↓
|
|