Receptor
PDB id Resolution Class Description Source Keywords
4MYQ 1.9 Å EC: 3.1.4.17 SELECTIVE INHIBITION OF THE CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B WITH A-33 HOMO SAPIENS PHOSPHODIESTERASE CATALYTIC HYDROLASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE DESIGN OF SELECTIVE PHOSPHODIESTERASE 4B INHIBITORS. CELL SIGNAL V. 26 657 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:702;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
EDO A:706;
A:705;
A:707;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:703;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
19T A:701;
Valid;
none;
ic50 = 32 nM
387.883 C19 H18 Cl N3 O2 S CCc1c...
NA A:704;
Part of Protein;
none;
submit data
22.99 Na [Na+]
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: 19T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 19T 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3gwt.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; 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: 2) in the query (biounit: 3gwt.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback