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 (57)
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 6NJI - KR4 C19 H19 Cl N4 O CCc1nc(nc(....
4 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
5 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
6 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
7 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
8 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
9 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
10 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
11 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
12 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
13 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
14 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
15 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
16 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
17 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
18 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
19 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
20 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
21 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
22 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
23 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
24 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
25 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
26 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
27 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
28 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
29 6AKR - A0O C15 H16 O3 CC(=CCc1c(....
30 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
31 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
32 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
33 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
34 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
35 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
36 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
37 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
38 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
39 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
40 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
41 6KJZ ic50 = 420 nM MKU C24 H26 O6 CC(=CCc1c2....
42 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
43 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
44 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
45 6KK0 ic50 = 17 nM M36 C31 H36 O8 CC(=CCc1c2....
46 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
47 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
48 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
49 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
50 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
51 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
52 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
53 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
54 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
55 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
56 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
57 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
70% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 6NJI - KR4 C19 H19 Cl N4 O CCc1nc(nc(....
4 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
5 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
6 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
7 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
8 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
9 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
10 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
11 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
12 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
13 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
14 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
15 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
16 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
17 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
18 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
19 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
20 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
21 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
22 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
23 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
24 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
25 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
26 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
27 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
28 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
29 6AKR - A0O C15 H16 O3 CC(=CCc1c(....
30 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
31 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
32 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
33 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
34 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
35 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
36 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
37 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
38 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
39 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
40 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
41 6KJZ ic50 = 420 nM MKU C24 H26 O6 CC(=CCc1c2....
42 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
43 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
44 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
45 6KK0 ic50 = 17 nM M36 C31 H36 O8 CC(=CCc1c2....
46 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
47 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
48 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
49 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
50 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
51 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
52 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
53 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
54 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
55 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
56 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
57 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
58 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
59 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
60 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
61 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
62 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
63 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
64 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
65 3FRG ic50 = 3.98 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
66 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
67 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
68 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
69 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
70 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
71 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
72 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
73 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
74 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
75 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
76 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
77 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
78 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
79 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
80 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
81 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
82 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
83 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
84 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 6NJI - KR4 C19 H19 Cl N4 O CCc1nc(nc(....
4 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
5 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
6 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
7 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
8 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
9 2HD1 ic50 ~ 500 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
10 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
11 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
12 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
13 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
14 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ROL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ROL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ROL; Similar ligands found: 65
No: Ligand Similarity coefficient
1 5RM 0.9373
2 9KQ 0.9133
3 4UB 0.9118
4 HKK 0.9066
5 5KN 0.9022
6 FIL 0.9020
7 BU7 0.9019
8 9XZ 0.8931
9 FX5 0.8917
10 4B2 0.8900
11 IK1 0.8894
12 N8Q 0.8862
13 CFK 0.8850
14 4ZK 0.8849
15 57U 0.8839
16 43L 0.8838
17 2XY 0.8819
18 C5P 0.8818
19 6JJ 0.8815
20 32V 0.8810
21 BTD 0.8809
22 KB8 0.8803
23 5V6 0.8800
24 XO3 0.8796
25 A0O 0.8784
26 362 0.8779
27 5V5 0.8777
28 8HH 0.8777
29 XEZ 0.8772
30 5UH 0.8769
31 K4T 0.8762
32 BN1 0.8746
33 5F3 0.8735
34 694 0.8731
35 66P 0.8721
36 AHG 0.8717
37 VRV 0.8717
38 QVK 0.8715
39 6HW 0.8704
40 6KN 0.8687
41 IR9 0.8684
42 NU3 0.8672
43 8IP 0.8672
44 YL3 0.8665
45 VVQ 0.8655
46 UBP 0.8655
47 4QX 0.8633
48 5M8 0.8620
49 PLG 0.8617
50 LNN 0.8611
51 4XY 0.8605
52 GUS 0.8599
53 TQ1 0.8585
54 VII 0.8584
55 22K 0.8578
56 0JO 0.8573
57 U5P 0.8566
58 PDA 0.8565
59 SW4 0.8563
60 TE1 0.8562
61 4R0 0.8555
62 VI 0.8549
63 6HM 0.8543
64 78P 0.8522
65 F0G 0.8514
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: 1
This union binding pocket(no: 1) in the query (biounit: 1xon.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y2B EPK 47.851
Pocket No.: 2; Query (leader) PDB : 1XON; Ligand: PIL; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1xon.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 6CPT IBM 41.5473
2 4Y2B EPK 47.851
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