Receptor
PDB id Resolution Class Description Source Keywords
1OYN 2 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF PDE4D2 IN COMPLEX WITH (R,S)-ROLIPRAM HOMO SAPIENS PDE CAMP ROLIPRAM HYDROLASE
Ref.: THREE-DIMENSIONAL STRUCTURES OF PDE4D IN COMPLEX WITH ROLIPRAMS AND IMPLICATION ON INHIBITOR SELECTIVITY STRUCTURE V. 11 865 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ROL A:503;
B:505;
C:507;
D:509;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.55 uM
275.343 C16 H21 N O3 COc1c...
ZN A:501;
A:502;
B:503;
B:504;
C:505;
C:506;
D:507;
D:508;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XON 1.72 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WI PICLAMILAST HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4D PICLAMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2QYN ic50 = 0.57 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
2 6F8R ic50 = 20 uM CZK C22 H31 N3 O4 COc1ccc(cc....
3 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
4 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
5 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
6 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
7 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
8 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
9 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
10 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
11 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
12 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
13 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
14 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
15 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
17 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
18 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
19 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
20 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
21 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
22 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
23 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
24 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
25 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
26 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
27 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
28 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
29 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
30 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
31 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
32 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
33 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
34 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
35 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
36 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
37 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
70% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2QYN ic50 = 0.57 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
2 6F8R ic50 = 20 uM CZK C22 H31 N3 O4 COc1ccc(cc....
3 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
4 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
5 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
6 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
7 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
8 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
9 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
10 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
11 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
12 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
13 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
14 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
15 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
17 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
18 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
19 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
20 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
21 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
22 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
23 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
24 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
25 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
26 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
27 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
28 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
29 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
30 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
31 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
32 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
33 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
34 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
35 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
36 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
37 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
38 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
39 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
40 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
41 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
42 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
43 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
44 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
45 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
46 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
47 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
48 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
49 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
50 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
51 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
52 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
53 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
54 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
55 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
56 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
57 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
58 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
59 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
60 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
61 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
62 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
63 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
64 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
65 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2QYN ic50 = 0.57 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
2 6F8R ic50 = 20 uM CZK C22 H31 N3 O4 COc1ccc(cc....
3 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
4 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
5 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
6 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
7 2HD1 ic50 ~ 500 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
8 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
9 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
10 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
11 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
12 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
13 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ROL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ROL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XON; Ligand: PIL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1xon.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XON; Ligand: PIL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1xon.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback