Receptor
PDB id Resolution Class Description Source Keywords
1RO9 2.13 Å EC: 3.1.4.17 CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTER COMPLEXED WITH 8-BR-AMP HOMO SAPIENS PDE 8-BR-AMP HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B COMPLEXED WITH AMP, 8-BR-AMP, ROLIPRAM. J.MOL.BIOL. V. 337 355 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8BR A:531;
B:531;
Valid;
Valid;
none;
none;
submit data
426.117 C10 H13 Br N5 O7 P c1nc(...
ZN A:529;
A:530;
B:529;
B:530;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
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 18 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 (81)
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 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 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
30 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
31 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
33 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
34 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
35 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
36 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
37 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
38 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
39 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
40 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
41 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
42 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
43 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
44 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
45 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
46 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
47 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
48 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
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 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
54 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
55 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
56 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
57 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
58 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
59 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
60 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
61 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
62 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
63 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
64 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
65 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
66 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
67 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
68 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
69 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
70 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
71 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
72 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
73 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
74 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
75 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
76 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
77 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
78 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
79 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
80 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
81 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
50% Homology Family (224)
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 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
25 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
26 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
27 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
28 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
29 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
30 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
31 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
32 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
33 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
34 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
35 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
36 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
37 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
38 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
39 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
40 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
41 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
42 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
43 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
44 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
45 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
46 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
47 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
48 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
49 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
50 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
51 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
52 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
53 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
54 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
55 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
56 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
57 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
58 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
59 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
60 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
61 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
62 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
63 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
64 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
65 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
66 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
67 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
68 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
69 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
70 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
71 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
72 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
73 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
74 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
75 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
76 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
77 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
78 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
79 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
80 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
81 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
82 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
83 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
84 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
85 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
86 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
87 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
88 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
89 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
90 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
91 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
92 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
93 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
94 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
95 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
96 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
97 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
98 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
99 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
100 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
101 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
102 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
103 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
104 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
105 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
106 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
107 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
108 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
109 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
110 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
111 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
112 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
113 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
114 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
115 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
116 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
117 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
118 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
119 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
120 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
121 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
122 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
123 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
124 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
125 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
126 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
127 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
128 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
129 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
130 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
131 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
132 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
134 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
135 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
136 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
137 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
138 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
139 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
140 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
141 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
142 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
143 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
144 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
145 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
146 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
147 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
148 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
149 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
150 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
151 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
152 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
153 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
154 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
155 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
156 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
157 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
158 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
159 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
160 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
161 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
162 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
163 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
164 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
165 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
166 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
167 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
168 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
169 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
170 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
171 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
172 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
173 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
174 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
175 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
176 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
177 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
178 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
179 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
180 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
181 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
182 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
183 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
184 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
185 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
186 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
187 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
188 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
189 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
190 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
191 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
192 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
193 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
194 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
195 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
196 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
197 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
198 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
199 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
200 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
201 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
202 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
203 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
204 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
205 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
206 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
207 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
208 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
209 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
210 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
211 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
212 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
213 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
214 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
215 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
216 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
217 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
218 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
219 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
220 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
221 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
222 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
223 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
224 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8BR; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 8BR 1 1
2 5NB 0.676471 0.842105
3 Z8B 0.582278 0.8125
4 5CI 0.54023 0.792683
5 A 0.525 0.931507
6 AMP 0.525 0.931507
7 3BH 0.466667 0.802632
8 C2R 0.451219 0.844156
9 7D5 0.451219 0.844156
10 3F5 0.444444 0.775
11 AP2 0.443182 0.871795
12 A12 0.443182 0.871795
13 ATP 0.43956 0.906667
14 HEJ 0.43956 0.906667
15 ADP 0.438202 0.906667
16 AAM 0.436782 0.931507
17 ABM 0.436782 0.881579
18 45A 0.436782 0.881579
19 A2D 0.436782 0.881579
20 APC 0.434783 0.871795
21 5FA 0.434783 0.906667
22 AQP 0.434783 0.906667
23 NBP 0.434426 0.948052
24 AMZ 0.433735 0.855263
25 ZNB 0.431193 0.714286
26 ADX 0.428571 0.797619
27 CA0 0.428571 0.858974
28 71V 0.426966 0.85
29 BA3 0.426966 0.881579
30 A2P 0.426966 0.891892
31 RVP 0.426829 0.792208
32 AIR 0.425 0.890411
33 25A 0.424242 0.906667
34 KG4 0.423913 0.858974
35 NIA 0.423529 0.792683
36 AP5 0.422222 0.881579
37 B4P 0.422222 0.881579
38 TAT 0.421053 0.871795
39 T99 0.421053 0.871795
40 AN2 0.417582 0.894737
41 AT4 0.417582 0.871795
42 N8M 0.416667 0.7375
43 6MZ 0.41573 0.893333
44 RBY 0.414894 0.848101
45 ADV 0.414894 0.848101
46 SRA 0.413793 0.883117
47 AU1 0.413043 0.883117
48 M33 0.413043 0.87013
49 A3P 0.411111 0.905405
50 50T 0.408602 0.894737
51 ACP 0.408602 0.883117
52 8ID 0.40708 0.898734
53 GAP 0.40625 0.835443
54 V3L 0.40625 0.906667
55 ACQ 0.40625 0.883117
56 IMO 0.404494 0.866667
57 7RA 0.404494 0.918919
58 AR6 0.404255 0.881579
59 APR 0.404255 0.881579
60 PRX 0.404255 0.858974
61 ADP MG 0.402174 0.88
62 AD9 0.4 0.883117
63 APC MG 0.4 0.857143
64 SAP 0.4 0.860759
65 AGS 0.4 0.860759
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: 1
This union binding pocket(no: 1) in the query (biounit: 3gwt.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 6CPT IBM 39.0935
Pocket No.: 2; Query (leader) PDB : 3GWT; Ligand: 066; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3gwt.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 6CPT IBM 39.0935
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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