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Receptor
PDB id Resolution Class Description Source Keywords
1XLX 2.19 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI CILOMILAST HOMO SAPIENS PDE4B CILOMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIO A:101;
B:102;
Valid;
Valid;
none;
none;
ic50 = 0.025 uM
343.417 C20 H25 N O4 COc1c...
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
3GWT 1.75 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B IN COMPLEX QUINOLINE INHIBITOR HOMO SAPIENS PDE PHOSPHODIESTERASE CAMP HYDROLASE
Ref.: QUINOLINES AS A NOVEL STRUCTURAL CLASS OF POTENT AN SELECTIVE PDE4 INHIBITORS. OPTIMISATION FOR INHALED ADMINISTRATION. BIOORG.MED.CHEM.LETT. V. 19 5261 2009
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
2 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
3 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
4 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
5 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
6 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
7 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
8 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
9 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
10 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
11 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
12 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
13 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
14 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
16 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
17 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
18 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
19 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
20 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
21 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
22 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
23 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
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: CIO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CIO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GWT; Ligand: 066; Similar sites found with APoc: 198
This union binding pocket(no: 1) in the query (biounit: 3gwt.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1L0I PSR None
2 4WG0 CHD None
3 1UO4 PIH None
4 5Y02 HBX None
5 4F4S EFO None
6 1UO5 PIH None
7 5NNT DPV None
8 1ZEI CRS None
9 4F06 PHB 1.13314
10 4JE7 BB2 1.13314
11 4DDY DN6 1.14068
12 4DE3 DN8 1.14068
13 1ZED PNP 1.41643
14 3NB0 G6P 1.41643
15 3P2H MTA 1.69972
16 5VRH OLC 1.69972
17 4CFT H4B 1.69972
18 3GL0 HXX 1.7192
19 1MT1 AG2 1.76991
20 1YYE 196 1.86567
21 4G8R 96P 1.983
22 1HK8 DGT 1.983
23 2WR1 NAG 1.983
24 5TEF GTG 1.983
25 5XJ7 87O 1.99005
26 2YJD YJD 2.08333
27 4UCC ZKW 2.14592
28 5NM7 GLY 2.25564
29 5BU2 RIB 2.26629
30 5IM3 DTP 2.26629
31 1J78 VDY 2.26629
32 2ITM XUL 2.26629
33 5KD8 TNR 2.26629
34 1J78 OLA 2.26629
35 3CEV ARG 2.34114
36 1GEG GLC 2.34375
37 2JFN UMA 2.45614
38 6BR9 6OU 2.54958
39 3HP9 CF1 2.54958
40 5J32 IPM 2.54958
41 5MZI FYK 2.54958
42 4O4Z N2O 2.5974
43 5M37 9SZ 2.6087
44 5M36 9SZ 2.62009
45 1YC4 43P 2.65152
46 2OKL BB2 2.7027
47 4V3I ASP LEU THR ARG PRO 2.72374
48 2PFC PLM 2.73224
49 3R9V DXC 2.7972
50 5V3Y 5V8 2.7972
51 3TDC 0EU 2.83286
52 2HZL PYR 2.83286
53 4DXJ 0M9 2.83286
54 1R6N 434 2.8436
55 3WBZ ATP 2.95203
56 1NU4 MLA 3.09278
57 3RS8 ALA TRP LEU PHE GLU ALA 3.11615
58 6BR8 PGV 3.1746
59 6BR8 6OU 3.1746
60 1WS1 BB2 3.20513
61 1Q7E MET 3.27103
62 6A5Y 9CR 3.36134
63 2IMP LAC 3.39943
64 2JC9 ADN 3.39943
65 5OPM DTP 3.39943
66 5V2L ATP 3.39943
67 6CB2 OLC 3.41297
68 5HCN DAO 3.44828
69 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.47826
70 5K21 6QF 3.5461
71 4V2O CLQ 3.65854
72 2RH1 CLR 3.68272
73 5OSW DIU 3.68272
74 2GWH PCI 3.69128
75 1A27 EST 3.80623
76 3SQP 3J8 3.96601
77 1ZPD CIT 3.96601
78 3K60 ADP 4.03587
79 2HFK E4H 4.07523
80 3P9T TCL 4.10959
81 5I8F ML1 4.24242
82 6DWD HDV 4.24929
83 5LX9 OLB 4.24929
84 1BRW URA 4.24929
85 6CGN DA 4.24929
86 3FAL REA 4.24929
87 4I90 CHT 4.29043
88 1XQP 8HG 4.29688
89 3JRS A8S 4.32692
90 6FS0 E4W 4.40252
91 6FX0 E9T 4.40529
92 1BWO LPC 4.44444
93 1TV5 N8E 4.53258
94 5U97 PIT 4.53258
95 4QO5 NAG 4.53258
96 3O01 DXC 4.54545
97 2VWA PTY 4.9505
98 5WGQ EST 4.98084
99 2CIX CEJ 5.01672
100 5HYR EST 5.03876
101 4MGA 27L 5.09804
102 4TUZ 36J 5.09804
103 4MG8 27J 5.09804
104 4MGB XDH 5.09804
105 4MG7 27H 5.09804
106 4MG9 27K 5.09804
107 5OLK DTP 5.09915
108 2VDY HCY 5.09915
109 3TII ANP 5.09915
110 4RHP PEF 5.10638
111 2BHW NEX 5.17241
112 4TV1 36M 5.17928
113 3UUA 0CZ 5.17928
114 3UU7 2OH 5.17928
115 2UW1 GVM 5.32544
116 3G5K BB2 5.46448
117 2C91 TLA 5.6213
118 3TL1 JRO 5.66038
119 5IUY BOG 5.73951
120 4HBM 0Y7 5.83333
121 5X13 HC4 5.85106
122 5CQG 55C 5.94901
123 4DW4 U5P 5.98802
124 3SE5 ANP 6.09756
125 3N7S 3N7 6.25
126 4DR9 BB2 6.25
127 1DKF OLA 6.38298
128 4LH7 NMN 6.50155
129 3KP6 SAL 6.62252
130 5KAU RHQ 6.66667
131 4C01 QY9 6.73759
132 5V4R MGT 6.79012
133 3KO0 TFP 6.93069
134 1M2Z BOG 7.00389
135 5OCA 9QZ 7.14286
136 3F8C HT1 7.14286
137 1WUU GLA 7.36544
138 2PSJ CEI 7.52351
139 5TVI MYR 7.6087
140 3B99 U51 7.64873
141 5AZC PGT 7.66667
142 1XVB 3BR 7.93201
143 4J8T DOG 8.0292
144 1I0B PEL 8.13253
145 4ZGM 32M 8.19672
146 2O1V ADP 8.2153
147 1O4T OXL 8.27068
148 3NJQ NJQ 8.29016
149 2QCX PF1 8.36502
150 2OZ5 7XY 8.44595
151 2BCG GER 8.49858
152 4N6W FLC 8.49858
153 5W7B MYR 8.51064
154 1JGS SAL 8.69565
155 2ALG DAO 8.69565
156 2Y69 CHD 8.81226
157 3AQT RCO 8.97959
158 4OGQ 7PH 9.06516
159 4OGQ UMQ 9.06516
160 4OGQ 2WD 9.06516
161 5UC4 83S 9.06516
162 4OGQ 1O2 9.06516
163 5Z84 CHD 9.17431
164 5ZCO CHD 9.17431
165 5ZCO PEK 9.17431
166 5W97 CHD 9.17431
167 2DYS PGV 9.17431
168 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.20502
169 5LWY OLB 9.34579
170 6B9T 2HE 9.34844
171 5MTE BB2 9.48905
172 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 9.52381
173 3ZCB ATP 9.59596
174 6GMN F4E 9.87654
175 5CHR 4NC 10.219
176 1N13 AG2 10.6195
177 2QQC AG2 10.7143
178 2YIV YIV 11.0482
179 5C9J DAO 11.1111
180 3RMK BML 12.0482
181 1T0S BML 12.7907
182 5UGW GSH 13.1429
183 1OW4 2AN 13.1783
184 1XW6 GSH 13.7615
185 1NF8 BOG 14.9758
186 5N8V KZZ 15.942
187 2WOR 2AN 16
188 1HBK MYR 16.8539
189 4WGF HX2 17.0732
190 5C1M OLC 20
191 5C1M CLR 20
192 3E3U NVC 20.3046
193 3KPE TM3 21.5686
194 5MWE TCE 24.6914
195 4RJD TFP 27.2727
196 3BJC WAN 41.0765
197 5G57 6M5 43.6261
198 5EDE 5M6 43.8095
Pocket No.: 2; Query (leader) PDB : 3GWT; Ligand: 066; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3gwt.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 5O22 C3R 1.38408
2 4GNC ASO 2.00669
3 5DCH 1YO 2.08333
4 5A8E XTK 2.53968
5 4QOM PYG 4.81586
Pocket No.: 3; Query (leader) PDB : 3GWT; Ligand: 066; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3gwt.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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