Receptor
PDB id Resolution Class Description Source Keywords
3G4G 2.3 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D WITH REGULAT AND D155871 HOMO SAPIENS PHOSPHODIESTERASE PDE4D UCR2 ALTERNATIVE SPLICING CAMP CYTOPLASM CYTOSKELETON HYDROLASE MEMBRANE METAL-BINDINGPHOSPHOPROTEIN
Ref.: DESIGN OF PHOSPHODIESTERASE 4D (PDE4D) ALLOSTERIC M FOR ENHANCING COGNITION WITH IMPROVED SAFETY. NAT.BIOTECHNOL. V. 28 63 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:4;
B:1;
C:2;
D:3;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
D71 A:901;
B:902;
C:903;
D:904;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 19 nM
375.338 C19 H13 N5 O4 c1cc(...
MG A:802;
B:804;
C:806;
D:808;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:801;
B:803;
C:805;
D:807;
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
3G4G 2.3 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D WITH REGULAT AND D155871 HOMO SAPIENS PHOSPHODIESTERASE PDE4D UCR2 ALTERNATIVE SPLICING CAMP CYTOPLASM CYTOSKELETON HYDROLASE MEMBRANE METAL-BINDINGPHOSPHOPROTEIN
Ref.: DESIGN OF PHOSPHODIESTERASE 4D (PDE4D) ALLOSTERIC M FOR ENHANCING COGNITION WITH IMPROVED SAFETY. NAT.BIOTECHNOL. V. 28 63 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
70% Homology Family (53)
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 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
3 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
4 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
5 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
6 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
7 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
8 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
9 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
10 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
11 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
13 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
14 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
15 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
17 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
18 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
19 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
20 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
21 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
22 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
23 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
24 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
25 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
26 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
27 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
28 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
29 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
30 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
31 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
32 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
33 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
34 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
35 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
36 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
37 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
38 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
39 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
40 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
41 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
42 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
43 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
44 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
45 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
46 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
47 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
48 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
49 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
50 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
51 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
52 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
50% Homology Family (184)
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 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
24 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
25 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
26 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
27 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
28 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
29 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
30 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
31 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
32 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
33 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
34 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
35 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
36 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
37 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
38 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
39 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
40 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
41 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
42 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
43 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
44 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
45 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
46 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
47 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
48 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
49 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
50 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
51 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
52 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
53 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
54 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
55 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
56 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
57 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
58 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
59 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
60 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
61 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
62 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
63 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
64 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
65 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
66 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
67 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
68 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
69 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
70 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
71 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
72 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
73 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
74 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
75 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
76 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
77 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
78 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
79 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
80 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
81 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
82 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
83 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
84 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
85 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
86 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
87 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
88 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
89 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
90 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
91 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
92 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
93 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
94 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
95 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
96 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
97 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
98 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
99 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
100 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
101 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
102 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
103 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
104 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
105 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
106 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
107 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
108 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
109 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
110 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
111 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
112 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
113 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
114 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
115 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
116 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
117 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
118 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
119 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
120 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
121 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
122 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
123 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
124 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
125 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
126 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
127 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
128 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
129 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
130 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
131 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
132 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
133 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
134 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
135 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
136 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
137 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
138 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
139 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
140 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
141 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
142 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
143 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
144 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
145 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
146 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
147 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
148 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
149 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
150 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
151 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
152 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
153 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
154 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
155 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
156 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
157 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
158 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
159 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
160 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
161 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
162 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
163 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
164 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
165 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
166 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
167 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
168 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
169 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
170 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
171 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
172 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
173 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
174 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
175 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
176 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
177 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
178 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
179 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
180 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
181 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
182 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
183 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
184 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D71; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D71 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G4G; Ligand: D71; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 3g4g.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.002981 0.47803 None
2 4F4S EFO 0.011 0.4188 None
3 1UO5 PIH 0.03264 0.4183 None
4 3RV5 DXC 0.02261 0.40098 None
5 2GBB CIT 0.02017 0.40532 1.92308
6 5ERM 210 0.01807 0.40778 1.92837
7 3HP9 CF1 0.01365 0.42422 2.13777
8 5FPN KYD 0.02076 0.40087 2.3753
9 1YMT DR9 0.01243 0.40188 2.43902
10 3AQT RCO 0.01468 0.419 2.44898
11 5UNJ RJW 0.009146 0.40199 2.44898
12 4IFP MAL 0.01954 0.40176 2.61283
13 1S17 GNR 0.006621 0.40119 2.77778
14 3SQP 3J8 0.01308 0.42117 2.85036
15 5EHR 5OD 0.009392 0.40906 3.08789
16 3O01 DXC 0.0008842 0.48342 3.24675
17 1R6N 434 0.01006 0.42051 3.31754
18 5E58 CPZ 0.01261 0.40868 3.32542
19 1O72 PC 0.003837 0.40979 3.42857
20 5HCN DAO 0.007 0.4288 3.83142
21 3JRS A8S 0.009214 0.40185 3.84615
22 2VWA PTY 0.006052 0.43655 3.9604
23 1XZ3 ICF 0.04015 0.40532 4.02299
24 1ZPD CIT 0.02033 0.41358 4.27553
25 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0163 0.4169 4.34783
26 3G5K BB2 0.004366 0.41644 4.37158
27 3TDC 0EU 0.003225 0.46983 4.51306
28 2JC9 ADN 0.006629 0.43 4.51306
29 4XBT FLC 0.008336 0.40755 4.51613
30 4UMJ BFQ 0.01393 0.41396 4.72973
31 3FAL REA 0.008613 0.40689 4.88722
32 3WFD AXO 0.004009 0.41343 4.88889
33 3TL1 JRO 0.02413 0.40133 5.03145
34 1Y75 NAG 0.01702 0.40474 5.08475
35 4O4Z N2O 0.02085 0.41156 5.19481
36 5UC9 MYR 0.01335 0.41 5.30973
37 1UUY PPI 0.002081 0.41111 5.38922
38 4UCC ZKW 0.01397 0.42526 5.46318
39 5VRH PLM 0.02182 0.40603 5.46318
40 5BRP PNG 0.01574 0.41603 5.70071
41 2WH8 II2 0.01803 0.4035 6.05327
42 1SR7 MOF 0.009128 0.41179 6.17761
43 3N7S 3N7 0.008514 0.43775 6.25
44 4DR9 BB2 0.008198 0.40414 6.25
45 4MGA 27L 0.01613 0.41678 6.27451
46 4TV1 36M 0.00897 0.42331 6.3745
47 1G27 BB1 0.005487 0.40825 6.54762
48 4V3I ASP LEU THR ARG PRO 0.01969 0.41165 6.61479
49 5UGW GSH 0.0007673 0.47306 6.85714
50 1Y4C GLC GLC 0.01154 0.41315 6.88259
51 5V3Y 5V8 0.009605 0.41272 6.99301
52 5OCA 9QZ 0.003468 0.4644 7.14286
53 4QBK 3NZ 0.0081 0.4163 7.2165
54 5V4R MGT 0.0003616 0.51325 7.40741
55 3PGF GLC GLC 0.01707 0.40469 7.44186
56 5TVI MYR 0.01754 0.43996 7.6087
57 1L0I PSR 0.01286 0.41968 7.69231
58 3ZCB ATP 0.009984 0.40394 8.06452
59 3RLF MAL 0.0122 0.41194 8.10811
60 5CHR 4NC 0.0002712 0.50382 8.75912
61 1WS1 BB2 0.006752 0.40793 8.97436
62 3R9V DXC 0.02352 0.43017 9.44056
63 2QQC AG2 0.01657 0.4097 9.82143
64 4ZGM 32M 0.004612 0.45257 9.83607
65 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.008543 0.42775 10.4603
66 4G8R 96P 0.0212 0.40664 10.6383
67 3E3U NVC 0.01135 0.40136 11.1675
68 3KP6 SAL 0.002985 0.46332 11.2583
69 1I0B PEL 0.01218 0.41944 11.747
70 4XR8 MAL 0.01795 0.40359 12.5628
71 2Y69 CHD 0.003466 0.45006 12.7753
72 5W97 CHD 0.004081 0.44413 12.7753
73 5DCH 1YO 0.00509 0.43974 13.5417
74 1JGS SAL 0.003149 0.43798 14.4928
75 2WOR 2AN 0.004248 0.44786 15
76 1OW4 2AN 0.004527 0.42401 17.8295
77 3KO0 TFP 0.002608 0.44878 19.802
78 5KEW 6SB 0.02355 0.40187 20.2128
79 5MWE TCE 0.002002 0.45645 25.9259
80 3BJC WAN 0.000004704 0.58991 34.9169
81 5EDE 5M6 0.000009729 0.55707 43.8095
Pocket No.: 2; Query (leader) PDB : 3G4G; Ligand: D71; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 3g4g.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WDA L42 0.01042 0.42027 1.90024
2 3N9O OGA 0.009738 0.42161 2.13777
3 3N9Q OGA 0.01003 0.42075 2.13777
4 3N9P OGA 0.01545 0.40713 2.13777
5 1J78 VDY 0.02 0.40125 2.13777
6 1GVE CIT 0.02692 0.40376 2.14067
7 3ZQE DXC 0.02586 0.40493 3.27869
8 3ET1 ET1 0.006338 0.40201 4.12371
9 3KDU NKS 0.02259 0.4002 4.33213
10 2HFK E4H 0.01891 0.40676 4.38871
11 1A27 EST 0.008089 0.4044 5.46318
12 4UOZ GLA 0.01668 0.40518 6.17577
13 4LH7 NMN 0.01816 0.40942 7.12074
14 1U25 IHS 0.04828 0.402 8.60534
Pocket No.: 3; Query (leader) PDB : 3G4G; Ligand: D71; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 3g4g.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PSJ CEI 0.02474 0.40077 1.5674
2 5KD8 TNR 0.02289 0.4025 2.14669
3 1L1Y BGC BGC 0.0245 0.40066 2.61283
4 1ZGA HMK 0.01231 0.4035 3.08123
5 3E8T UQ8 0.03698 0.40208 3.18182
6 4XNV BUR 0.005656 0.44435 3.32542
7 4QVH MAL 0.01344 0.40565 3.32542
8 4URX FK1 0.03554 0.41877 3.78378
9 1UZ4 IFL 0.01735 0.40749 3.80048
10 4MG9 27K 0.02541 0.40017 6.27451
11 1ZOY UQ1 0.02505 0.40276 7.53968
12 3WUR O4B 0.04189 0.40076 10.5263
13 1P1M MET 0.002062 0.40453 10.5911
14 5HX1 UMP 0.01926 0.40751 10.8696
15 1T0S BML 0.003767 0.4367 16.2791
16 2V57 PRL 0.01453 0.41324 16.8421
Pocket No.: 4; Query (leader) PDB : 3G4G; Ligand: D71; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 3g4g.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MDV CL6 0.01324 0.40201 4.51306
2 1W3R PYR 0.04359 0.40232 4.62963
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