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Receptor
PDB id Resolution Class Description Source Keywords
1Y2B 1.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WI DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4D PYRAZOLE HYDROLASE
Ref.: A FAMILY OF PHOSPHODIESTERASE INHIBITORS DISCOVERED COCRYSTALLOGRAPHY AND SCAFFOLD-BASED DRUG DESIGN NAT.BIOTECHNOL. V. 23 201 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEE A:502;
B:501;
Valid;
Valid;
none;
none;
ic50 = 82 uM
168.193 C8 H12 N2 O2 CCOC(...
EDO A:602;
A:607;
A:612;
A:615;
A:616;
A:619;
A:620;
A:622;
A:624;
A:629;
A:633;
B:601;
B:606;
B:608;
B:617;
B:618;
B:625;
B:627;
B:628;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:1002;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
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 (205)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CHM ic50 = 5.5 nM 3P4 C23 H29 N6 O3 CCc1c2c([n....
2 3TGG - 0H3 C23 H31 N5 O4 CCCOCCN1c2....
3 3HDZ ic50 = 51 nM PD6 C18 H19 N3 O CCCCN1C=CC....
4 3TGE ic50 = 0.07 nM TGE C24 H32 N6 O4 CCCOCCN1c2....
5 3B2R - VDN C23 H32 N6 O4 S CCCc1nc(c2....
6 2H44 ic50 = 1.7 uM 7CA C27 H32 O10 C[C@H]1[C@....
7 2H42 ic50 = 2.4 nM VIA C22 H30 N6 O4 S CCCc1c2c(n....
8 1T9S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
9 4MD6 ic50 = 17 nM 24E C22 H15 N O3 S c1ccc2c(c1....
10 1UHO Kd ~ 0.6 nM VDN C23 H32 N6 O4 S CCCc1nc(c2....
11 1UDT Kd ~ 0.5 nM VIA C22 H30 N6 O4 S CCCc1c2c(n....
12 1RKP - IBM C10 H14 N4 O2 CC(C)CN1c2....
13 4IA0 ic50 = 77 nM 5BB C25 H37 Br N4 O4 S CCCCCCCCC1....
14 3SIE ic50 = 13.3 nM 5BO C20 H27 Br N4 O4 S CCCOc1ccc(....
15 3HC8 ic50 = 2.9 nM PD4 C24 H32 N6 O4 CCCOCCN1c2....
16 1XP0 ic50 = 0.001 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
17 1XOZ ic50 = 0.0012 uM CIA C22 H19 N3 O4 CN1CC(=O)N....
18 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
19 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
20 4OEX Kd = 0.00000145 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
21 4G2Y ic50 = 1.6 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
22 4OEW Kd = 0.00000145 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
23 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
24 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
25 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
26 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
27 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
28 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
29 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
30 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
31 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
33 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
34 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
35 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
36 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
38 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
39 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
40 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
41 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
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 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
46 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
47 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
48 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
49 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
50 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
51 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
52 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
53 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
54 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
55 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
56 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
57 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
58 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
59 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
60 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
61 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
62 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
63 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
64 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
65 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
66 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
67 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
68 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
69 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
70 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
71 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
72 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
73 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
74 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
75 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
76 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
77 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
78 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
79 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
80 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
81 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
82 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
83 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
84 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
85 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
86 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
87 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
88 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
89 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
90 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
91 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
92 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
93 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
94 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
95 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
96 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
97 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
98 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
99 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
100 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
101 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
102 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
103 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
104 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
105 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
106 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
107 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
108 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
109 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
110 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
111 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
112 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
113 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
114 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
115 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
116 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
117 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
118 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
119 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
120 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
121 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
122 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
123 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
124 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
125 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
126 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
127 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
128 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
129 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
130 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
131 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
132 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
133 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
134 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
135 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
136 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
137 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
138 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
139 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
140 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
141 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
142 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
143 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
144 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
145 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
146 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
147 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
148 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
149 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
150 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
151 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
152 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
153 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
154 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
155 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
156 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
157 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
158 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
159 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
160 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
161 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
162 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
163 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
164 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
165 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
166 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
167 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
168 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
169 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
170 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
171 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
172 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
173 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
174 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
175 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
176 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
177 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
178 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
179 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
180 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
181 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
182 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
183 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
184 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
185 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
186 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
187 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
188 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
189 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
190 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
191 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
192 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
193 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
194 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
195 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
196 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
197 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
198 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
199 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
200 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
201 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
202 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
203 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
204 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
205 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DEE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DEE 1 1
2 KYD 0.473684 0.789474
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: 189
This union binding pocket(no: 1) in the query (biounit: 1xon.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1L0I PSR None
3 4O4Z N2O None
4 4WG0 CHD None
5 4F4S EFO None
6 1UO5 PIH None
7 5NNT DPV None
8 4V1F BQ1 None
9 5AZC PGT 0.666667
10 4DDY DN6 1.14068
11 1GEG GLC 1.17188
12 1FCZ 156 1.2766
13 3B99 U51 1.43266
14 1NF8 BOG 1.44928
15 4G8R 96P 1.7192
16 2Z48 A2G 1.7192
17 2Z49 AMG 1.7192
18 5IM3 DTP 1.7192
19 2Z48 NGA 1.7192
20 5A8E XTK 1.90476
21 2GBB CIT 1.92308
22 3KP6 SAL 1.98676
23 5XJ7 87O 1.99005
24 4E2J MOF 2
25 1TV5 N8E 2.00573
26 5NCB JZ3 2.00573
27 4GNC ASO 2.00669
28 3GN8 DEX 2.00803
29 4JE7 BB2 2.03046
30 4N6W FLC 2.19298
31 2WR1 NAG 2.29226
32 6FX0 E9T 2.29226
33 5VRH OLB 2.29226
34 1M2Z DEX 2.33463
35 4P6X HCY 2.35294
36 2AOT 2PM 2.39726
37 5JF2 SF7 2.45098
38 2CIX CEJ 2.5788
39 3HP9 CF1 2.5788
40 1Q7E MET 2.5788
41 3LGG CFE 2.5788
42 1YC4 43P 2.65152
43 5HCN DAO 2.68199
44 2OKL BB2 2.7027
45 5UC4 83S 2.72727
46 3TDC 0EU 2.86533
47 2HZL PYR 2.86533
48 2UW1 GVM 2.95858
49 5Y79 3PG 3.03951
50 3W54 RNB 3.03951
51 1NU4 MLA 3.09278
52 5GWE GWM 3.15186
53 5M77 7K2 7K3 3.15186
54 3O01 DXC 3.24675
55 1R6N 434 3.31754
56 2BCG GER 3.39806
57 1DKF OLA 3.43348
58 2RH1 CLR 3.4384
59 3SQP 3J8 3.4384
60 2F5X ASP 3.4384
61 5TPU TYD 3.59712
62 2GWH PCI 3.69128
63 5OLK DTP 3.72493
64 5Y02 HBX 3.73832
65 4G86 BNT 3.87324
66 2VWA PTY 3.9604
67 3F8C HT1 3.96825
68 3AQT RCO 4.08163
69 5UNJ RJW 4.08163
70 2V2G BEZ 4.29185
71 5LX9 OLB 4.29799
72 6CGN DA 4.29799
73 4UBS DIF 4.29799
74 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 4.34783
75 3G5K BB2 4.37158
76 4J8T DOG 4.37956
77 3D04 SAK 4.40252
78 5HSS 64Z 4.58221
79 4F06 PHB 4.58453
80 5AHS COA 4.58453
81 4QOM PYG 4.58453
82 1XW6 GSH 4.58716
83 6BR8 PGV 4.7619
84 6BR8 6OU 4.7619
85 5AIP 4HP 4.79452
86 6A5Y 9CR 4.82456
87 5BU2 RIB 4.87106
88 6B9T 2HE 4.87106
89 3P9T TCL 5.02283
90 3TL1 JRO 5.03145
91 4RHP PEF 5.10638
92 1WS1 BB2 5.12821
93 5U97 PIT 5.15759
94 1ZPD CIT 5.15759
95 2BHW NEX 5.17241
96 3FAL REA 5.26316
97 2ITM XUL 5.44413
98 5OPM DTP 5.44413
99 4OGQ 2WD 5.625
100 4OGQ 1O2 5.625
101 1ZEI CRS 5.66038
102 5CQG 55C 5.73066
103 3JRS A8S 5.76923
104 2BYC FMN 5.83942
105 5X13 HC4 5.85106
106 4DW4 U5P 5.98802
107 6DWD HDV 6.01719
108 5KD8 TNR 6.01719
109 5KAU RHQ 6.06061
110 5I8F ML1 6.06061
111 3N7S 3N7 6.25
112 4DR9 BB2 6.25
113 2JC9 ADN 6.30372
114 5OSW DIU 6.30372
115 3NB0 G6P 6.30372
116 3ZCB ATP 6.56566
117 1A27 EST 6.59026
118 5IUY BOG 6.62252
119 2YJD YJD 6.66667
120 3NJQ NJQ 6.73575
121 6BMS PLM 6.74487
122 5UGW GSH 6.85714
123 1ZED PNP 6.87679
124 3KO0 TFP 6.93069
125 5V3Y 5V8 6.99301
126 4LH7 NMN 7.12074
127 5OCA 9QZ 7.14286
128 4K7O EKZ 7.14286
129 3SE5 ANP 7.31707
130 5V4R MGT 7.40741
131 6C1R EFD 7.44986
132 5TVI MYR 7.6087
133 3E70 GDP 7.73639
134 3W5N RAM 7.73639
135 5M36 9SZ 7.89474
136 3RS8 ALA TRP LEU PHE GLU ALA 7.96813
137 1XVB 3BR 8.30946
138 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 8.57143
139 1WUU GLA 8.59599
140 5C1M OLC 9.6
141 5C1M CLR 9.6
142 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.62343
143 4MGA 27L 10.1961
144 4TUZ 36J 10.1961
145 4MG8 27J 10.1961
146 4MGD 27N 10.1961
147 4MGB XDH 10.1961
148 4MG9 27K 10.1961
149 4TV1 36M 10.3586
150 3UUA 0CZ 10.3586
151 3UU7 2OH 10.3586
152 4XCP PLM 10.5882
153 4ZGM 32M 10.6557
154 4UCC ZKW 10.7296
155 1XAP TTB 10.8614
156 5CHR 4NC 10.9489
157 5C9J DAO 11.1111
158 1I0B PEL 11.747
159 2HFK E4H 11.9122
160 2Y69 CHD 12.1622
161 1BWO LPC 12.2222
162 6BR9 6OU 12.2563
163 5Z84 CHD 12.3288
164 5ZCO CHD 12.3288
165 5ZCO PEK 12.3288
166 5Z84 PGV 12.3288
167 5W97 CHD 12.3288
168 2DYS PGV 12.3288
169 3ET1 ET1 12.3711
170 1N8V BDD 12.5
171 5W7B MYR 13.4752
172 5DCH 1YO 13.5417
173 5LWY OLB 14.0187
174 1O4T OXL 14.0401
175 4WGF HX2 14.1463
176 6E8I PTR 14.2012
177 5N7O 69Y 14.4796
178 2WOR 2AN 15
179 5M37 9SZ 15
180 1IGW PYR 15.4728
181 5N8V KZZ 15.942
182 6CB2 OLC 16.041
183 1T0S BML 16.2791
184 3E3U NVC 17.7665
185 3KPE TM3 21.5686
186 5MWE TCE 25.9259
187 3BJC WAN 42.1203
188 5EDE 5M6 43.8095
189 5G57 6M5 48.7106
Pocket No.: 2; Query (leader) PDB : 1XON; Ligand: PIL; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1xon.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 5VRH OLC 2.29226
3 1S20 TLA 2.29226
4 6DIO CIT 2.5788
5 4RYV ZEA 2.58065
6 6B04 C6J 2.6393
7 6B9P D0J 2.86533
8 5N0F 7K2 3.15186
9 3VSV XYP 3.15186
10 5MTE BB2 3.64964
11 4V2O CLQ 3.65854
12 5EY0 GTP 4.0146
13 3W6G FLC 4.16667
14 4INI AMP 4.61538
15 1W0O SIA 4.87106
16 2ZBA ZBA 5.15759
17 2VDY HCY 5.15759
18 6B9R 2HE 5.44413
19 6A0S NDP 6.3253
20 4V3I ASP LEU THR ARG PRO 6.61479
21 2QJY UQ2 9.09091
22 4RJD TFP 9.09091
23 1Q1Y BB2 9.42408
24 6BR9 PGV 12.2563
APoc FAQ
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