|
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)
|
5.03 |
11.58 |
-15.84 |
1 |
7 |
0 |
80 |
505.669 |
5 |
↓
|
|
|
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)
|
4.07 |
11.43 |
-10.42 |
0 |
7 |
0 |
77 |
444.582 |
6 |
↓
|
|
|
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)
|
5.02 |
10.73 |
-7.57 |
0 |
5 |
0 |
51 |
412.584 |
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)
|
4.47 |
10.06 |
-7.68 |
0 |
5 |
0 |
51 |
398.557 |
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)
|
4.20 |
9.47 |
-7.67 |
0 |
5 |
0 |
51 |
386.546 |
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)
|
6.02 |
14.14 |
-12.31 |
0 |
8 |
0 |
97 |
521.668 |
5 |
↓
|
|
|
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)
|
2.79 |
5.77 |
-10.6 |
2 |
7 |
0 |
83 |
399.52 |
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)
|
2.79 |
5.77 |
-10.6 |
2 |
7 |
0 |
83 |
399.52 |
4 |
↓
|
|
|
Analogs
-
20841155
-
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)
|
4.17 |
8.19 |
-9.89 |
1 |
6 |
0 |
63 |
411.575 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.17 |
10.92 |
-82.52 |
3 |
6 |
2 |
66 |
413.591 |
5 |
↓
|
|
|
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)
|
3.85 |
8.17 |
-9.29 |
2 |
6 |
0 |
74 |
397.548 |
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)
|
3.85 |
8.18 |
-9.34 |
2 |
6 |
0 |
74 |
397.548 |
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)
|
7.08 |
14.73 |
-8.36 |
0 |
3 |
0 |
39 |
419.619 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
7.08 |
15.04 |
-26.14 |
1 |
3 |
1 |
40 |
420.627 |
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)
|
4.07 |
-6.83 |
-9.63 |
3 |
5 |
0 |
76 |
347.447 |
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)
|
4.76 |
9.83 |
-9.01 |
2 |
4 |
0 |
65 |
346.459 |
1 |
↓
|
|
|
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)
|
7.14 |
-3.06 |
-15.88 |
1 |
5 |
0 |
67 |
517.507 |
6 |
↓
|
|
|
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)
|
6.84 |
-0.99 |
-8.32 |
0 |
3 |
0 |
38 |
419.619 |
5 |
↓
|
|
|
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)
|
6.89 |
-0.92 |
-8.3 |
0 |
3 |
0 |
38 |
419.619 |
5 |
↓
|
|
|
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)
|
6.71 |
-1.04 |
-7.34 |
0 |
3 |
0 |
38 |
385.602 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
865 |
0.23 |
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)
|
5.16 |
13.01 |
-10.08 |
1 |
7 |
0 |
66 |
516.715 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
5.16 |
13.47 |
-26.97 |
2 |
7 |
1 |
68 |
517.723 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
5.16 |
15.28 |
-45.01 |
2 |
7 |
1 |
68 |
517.723 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
43 |
0.31 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
11 |
0.34 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.16 |
10.47 |
-9.22 |
1 |
7 |
0 |
66 |
466.655 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.16 |
12.74 |
-44.67 |
2 |
7 |
1 |
68 |
467.663 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.16 |
10.92 |
-24.94 |
2 |
7 |
1 |
68 |
467.663 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.31 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.32 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
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)
|
3.22 |
7.7 |
-9.93 |
1 |
9 |
0 |
87 |
526.707 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.22 |
9.97 |
-41.97 |
2 |
9 |
1 |
88 |
527.715 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.22 |
8.16 |
-29.92 |
2 |
9 |
1 |
88 |
527.715 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.36 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.37 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
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)
|
3.51 |
7.31 |
-10 |
2 |
7 |
0 |
75 |
426.59 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.51 |
7.68 |
-30.46 |
3 |
7 |
1 |
76 |
427.598 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.51 |
9.57 |
-44.82 |
3 |
7 |
1 |
76 |
427.598 |
5 |
↓
|
|
|
Analogs
-
20842215
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.35 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.36 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.35 |
8.94 |
-9.98 |
1 |
7 |
0 |
76 |
463.607 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.35 |
11.22 |
-46.41 |
2 |
7 |
1 |
78 |
464.615 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.34 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
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)
|
4.15 |
8.59 |
-10.24 |
1 |
7 |
0 |
76 |
463.607 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.15 |
10.86 |
-46.06 |
2 |
7 |
1 |
78 |
464.615 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
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)
|
3.65 |
10.87 |
-44.92 |
2 |
8 |
1 |
71 |
496.705 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.65 |
8.51 |
-8.5 |
1 |
8 |
0 |
70 |
495.697 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.65 |
13.14 |
-87.96 |
3 |
8 |
2 |
72 |
497.713 |
5 |
↓
|
|
|
Analogs
-
2402739
-
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)
|
4.72 |
12.42 |
-43.59 |
2 |
5 |
1 |
55 |
404.563 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.72 |
9.95 |
-8.74 |
1 |
5 |
0 |
54 |
403.555 |
5 |
↓
|
|