|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
290 |
0.46 |
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)
|
0.16 |
6.57 |
-26.33 |
2 |
4 |
1 |
49 |
290.412 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.16 |
6.68 |
-94.19 |
3 |
4 |
2 |
50 |
291.42 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
230 |
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)
|
0.84 |
9.83 |
-29.94 |
1 |
5 |
1 |
55 |
332.449 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.84 |
9.96 |
-104.63 |
2 |
5 |
2 |
56 |
333.457 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
150 |
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)
|
-0.64 |
4.38 |
-34.62 |
3 |
6 |
1 |
89 |
353.493 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.03 |
3.3 |
-11.29 |
2 |
6 |
0 |
90 |
352.485 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.64 |
4.49 |
-109.4 |
4 |
6 |
2 |
90 |
354.501 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
140 |
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)
|
0.81 |
10.06 |
-29.78 |
1 |
5 |
1 |
55 |
332.449 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.81 |
10.18 |
-99 |
2 |
5 |
2 |
56 |
333.457 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
470 |
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)
|
-0.34 |
11.35 |
-74.31 |
2 |
6 |
2 |
54 |
403.596 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.34 |
11.48 |
-158.28 |
3 |
6 |
3 |
55 |
404.604 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
130 |
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)
|
-0.46 |
6.96 |
-34.7 |
1 |
5 |
1 |
63 |
352.505 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.46 |
7.08 |
-108.16 |
2 |
5 |
2 |
64 |
353.513 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
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)
|
-0.32 |
4.45 |
-31.05 |
3 |
6 |
1 |
78 |
336.437 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.32 |
5.35 |
-46.61 |
2 |
6 |
0 |
81 |
335.429 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.32 |
4.56 |
-102.62 |
4 |
6 |
2 |
80 |
337.445 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
120 |
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)
|
-0.05 |
4.57 |
-36.2 |
4 |
6 |
1 |
92 |
333.437 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.05 |
5.58 |
-59 |
3 |
6 |
0 |
95 |
332.429 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.05 |
4.7 |
-109.52 |
5 |
6 |
2 |
93 |
334.445 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
470 |
0.37 |
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)
|
0.02 |
6.59 |
-37.46 |
3 |
6 |
1 |
81 |
347.464 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.02 |
6.72 |
-112.35 |
4 |
6 |
2 |
82 |
348.472 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
550 |
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)
|
0.58 |
9.74 |
-57.11 |
1 |
5 |
0 |
69 |
317.414 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
9.87 |
-115.76 |
2 |
5 |
1 |
70 |
318.422 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
930 |
0.37 |
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)
|
-0.14 |
6.66 |
-32.87 |
3 |
5 |
1 |
72 |
331.465 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.14 |
6.8 |
-106.28 |
4 |
5 |
2 |
73 |
332.473 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
200 |
0.41 |
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)
|
-0.66 |
4.39 |
-34.44 |
3 |
6 |
1 |
89 |
353.493 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.00 |
3.3 |
-12.5 |
2 |
6 |
0 |
90 |
352.485 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.66 |
4.5 |
-106.11 |
4 |
6 |
2 |
90 |
354.501 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5900 |
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)
|
-0.77 |
7.48 |
-93.4 |
4 |
4 |
2 |
56 |
324.881 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
90 |
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)
|
-0.54 |
6.2 |
-31.95 |
3 |
5 |
1 |
72 |
317.438 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.54 |
6.31 |
-98.7 |
4 |
5 |
2 |
73 |
318.446 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
870 |
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)
|
0.55 |
9.98 |
-57.09 |
1 |
5 |
0 |
69 |
317.414 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.55 |
10.09 |
-105.78 |
2 |
5 |
1 |
70 |
318.422 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7500 |
0.31 |
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)
|
0.45 |
9.89 |
-25.13 |
1 |
5 |
1 |
55 |
332.449 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.45 |
9.7 |
-84.85 |
2 |
5 |
2 |
56 |
333.457 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
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)
|
-1.10 |
4.19 |
-31.49 |
5 |
6 |
1 |
98 |
332.453 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.10 |
4.32 |
-103.53 |
6 |
6 |
2 |
99 |
333.461 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE7A-1-E |
Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
0.37 |
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)
|
-0.11 |
9.6 |
-76.92 |
3 |
6 |
2 |
62 |
389.569 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.11 |
9.73 |
-162.66 |
4 |
6 |
3 |
64 |
390.577 |
7 |
↓
|
|