PDE
StrIAn
PDB-code
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Version: 1
Updated: 19-Dec-2017
Navigate through PDEStrIAn
Search by ligand
SMILES:
Identical
Substructure
MFP (ECFP4-like) similarity (≥0.9)
MFP similarity (≥0.8)
MFP similarity (≥0.7)
MFP similarity (≥0.6)
MFP similarity (≥0.5)
MFP similarity (≥0.4)
MFP similarity (≥0.3)
MACCS similarity (≥0.9)
MACCS similarity (≥0.8)
MACCS similarity (≥0.7)
MACCS similarity (≥0.6)
MACCS similarity (≥0.5)
Include tautomers
Search by classification:
Type:
All
PDE10
PDE1B
PDE2A
PDE3B
PDE4A
PDE4B
PDE4C
PDE4D
PDE5-4-Chimera
PDE5A
PDE6-5-Chimera
PDE7A
PDE8A
PDE9A
PDEB1
PDEB2
PDEC
Species:
All
Human
Rat
Leishmania
Trypanosoma cruzi
Trypanosoma brucei
Search by structural annotation:
Ligand-bound:
-
No
Yes
Search by ligand binding mode:
Conserved Glutamine
Q
Q1
Q2
Hydrophobic Clamp
HC
HC1
HC2
Metal Binding
MB
MB1
MB2
Solvent Exposed
S
Search by structure properties:
Resolution
min:
max:
Quality score
min:
max:
Search by ligand properties:
Lipinski rule of 5
Fragment-like
Rule of three
Reset
Molecular Weight
min:
max:
LogP
min:
max:
Hydrogen Donors
min:
max:
Hydrogen Acceptors
min:
max:
Heavy Atoms
min:
max:
Rotatable Bonds
min:
max:
Rings
min:
max:
Search by binding pocket composition:
HC1
MB
MB2
MB
MB1
MB2
MB1
MB2
MB1
1
A
C
D
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H
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2
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3
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4
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5
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Y
6
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7
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8
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9
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10
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Y
11
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C
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F
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12
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13
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14
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15
A
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H
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M
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U
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Y
16
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
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W
Y
17
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
18
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
19
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
20
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
MB1
MB
HC1
Q1
Q2
HC
Q2
S
Q2
S
21
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
22
A
C
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E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
23
A
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D
E
F
G
H
I
K
L
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P
Q
R
S
T
U
V
W
Y
24
A
C
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E
F
G
H
I
K
L
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R
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T
U
V
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Y
25
A
C
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E
F
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H
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L
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Q
R
S
T
U
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Y
26
A
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E
F
G
H
I
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L
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P
Q
R
S
T
U
V
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Y
27
A
C
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E
F
G
H
I
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L
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P
Q
R
S
T
U
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Y
28
A
C
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E
F
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H
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29
A
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F
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30
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31
A
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32
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Y
33
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Y
34
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H
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R
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T
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Y
35
A
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H
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36
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37
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38
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39
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40
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
S
Q2
Q
HC2
HC
Q1
HC2
Q1
41
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
42
A
C
D
E
F
G
H
I
K
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M
N
P
Q
R
S
T
U
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W
Y
43
A
C
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E
F
G
H
I
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L
M
N
P
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R
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U
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Y
44
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H
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45
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Y
46
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Y
47
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48
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P
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Y
49
A
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F
G
H
I
K
L
M
N
P
Q
R
S
T
U
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Y
50
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
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Y
51
A
C
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E
F
G
H
I
K
L
M
N
P
Q
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U
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52
A
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F
G
H
I
K
L
M
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P
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53
A
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F
G
H
I
K
L
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P
Q
R
S
T
U
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Y
54
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
55
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
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Y
56
A
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E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
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Y
57
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
Search by ligand-PDE interaction pattern:
(* = Any interaction, H = H-bond, A = Aromatic, I = Ionic, X = No interaction)
HC1
MB
MB2
MB
MB1
MB2
MB1
MB2
MB1
1
*
H
A
I
X
2
*
H
A
I
X
3
*
H
A
I
X
4
*
H
A
I
X
5
*
H
A
I
X
6
*
H
A
I
X
7
*
H
A
I
X
8
*
H
A
I
X
9
*
H
A
I
X
10
*
H
A
I
X
11
*
H
A
I
X
12
*
H
A
I
X
13
*
H
A
I
X
14
*
H
A
I
X
15
*
H
A
I
X
16
*
H
A
I
X
17
*
H
A
I
X
18
*
H
A
I
X
19
*
H
A
I
X
20
*
H
A
I
X
MB1
MB
HC1
Q1
Q2
HC
Q2
S
Q2
S
21
*
H
A
I
X
22
*
H
A
I
X
23
*
H
A
I
X
24
*
H
A
I
X
25
*
H
A
I
X
26
*
H
A
I
X
27
*
H
A
I
X
28
*
H
A
I
X
29
*
H
A
I
X
30
*
H
A
I
X
31
*
H
A
I
X
32
*
H
A
I
X
33
*
H
A
I
X
34
*
H
A
I
X
35
*
H
A
I
X
36
*
H
A
I
X
37
*
H
A
I
X
38
*
H
A
I
X
39
*
H
A
I
X
40
*
H
A
I
X
S
Q2
Q
HC2
HC
Q1
HC2
Q1
Met1
Met2
41
*
H
A
I
X
42
*
H
A
I
X
43
*
H
A
I
X
44
*
H
A
I
X
45
*
H
A
I
X
46
*
H
A
I
X
47
*
H
A
I
X
48
*
H
A
I
X
49
*
H
A
I
X
50
*
H
A
I
X
51
*
H
A
I
X
52
*
H
A
I
X
53
*
H
A
I
X
54
*
H
A
I
X
55
*
H
A
I
X
56
*
H
A
I
X
57
*
H
A
I
X
58
X
59
X
