Receptor
PDB id Resolution Class Description Source Keywords
1T9S 2 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 5A IN COMPLEX WI HOMO SAPIENS HYDROLASE PDE5A
Ref.: A GLUTAMINE SWITCH MECHANISM FOR NUCLEOTIDE SELECTI PHOSPHODIESTERASES MOL.CELL V. 15 279 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:859;
B:859;
Valid;
Valid;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
MG A:2;
B:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1;
B:1;
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
3TGE 1.96 Å EC: 3.1.4.17 A NOVEL SERIES OF POTENT AND SELECTIVE PDE5 INHIBITOR1 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INVESTIGATION OF THE PYRAZINONES AS PDE5 INHIBITORS EVALUATION OF REGIOISOMERIC PROJECTIONS INTO THE SO REGION. BIOORG.MED.CHEM.LETT. V. 21 6348 2011
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 6L6E - E6L C23 H26 Cl N7 O3 COc1ccc(cc....
19 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
20 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
21 4OEX Kd = 0.000000064 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
22 4G2Y ic50 > 1000 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
23 4OEW Kd = 0.000000064 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 6L6E - E6L C23 H26 Cl N7 O3 COc1ccc(cc....
19 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
20 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
21 4OEX Kd = 0.000000064 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
22 4G2Y ic50 > 1000 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
23 4OEW Kd = 0.000000064 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
24 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
25 4G2W ic50 = 1.6 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
50% Homology Family (230)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 6L6E - E6L C23 H26 Cl N7 O3 COc1ccc(cc....
19 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
20 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
21 4OEX Kd = 0.000000064 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
22 4G2Y ic50 > 1000 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
23 4OEW Kd = 0.000000064 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
24 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
25 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
26 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
27 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
28 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
29 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
30 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
31 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
32 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
33 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
34 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
35 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
36 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
37 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
38 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
39 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
40 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
41 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
42 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
43 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
44 6AKR - A0O C15 H16 O3 CC(=CCc1c(....
45 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
46 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
47 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
48 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
49 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
50 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
51 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
52 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
53 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
54 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
55 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
56 6KJZ ic50 = 420 nM MKU C24 H26 O6 CC(=CCc1c2....
57 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
58 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
59 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
60 6KK0 ic50 = 17 nM M36 C31 H36 O8 CC(=CCc1c2....
61 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
62 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
63 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
64 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
65 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
66 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
67 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
68 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
69 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
70 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
71 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
72 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
73 4G2J ic50 = 11 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
74 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
75 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
76 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
77 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
78 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
79 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
80 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
81 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
82 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
83 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
84 6C7G ic50 = 18.2 nM EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
85 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
86 5U00 ic50 = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
87 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
88 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
89 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
90 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
91 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
92 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
93 6ZQZ ic50 = 24 nM QOQ C18 H19 Cl F2 N6 Cc1cc(cc(n....
94 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
95 6C7I ic50 = 0.38 nM EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
96 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
97 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
98 5TZZ ic50 = 0.014 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
99 5VP1 ic50 = 0.51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
100 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
101 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
102 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
103 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
104 6ZND ic50 = 66 nM QMZ C20 H23 N5 O4 COc1cc(cc(....
105 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
106 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
107 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
108 6C7E ic50 = 0.24 nM EOG C18 H14 Cl N5 O Cc1c2nnc(n....
109 6C7J ic50 = 1.32 nM EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
110 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
111 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
112 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
113 6C7D ic50 = 0.17 nM EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
114 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
115 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
116 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
117 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
118 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
119 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
120 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
121 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
122 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
123 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
124 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
125 5C2E Ki = 2 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
126 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
127 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
128 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
129 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
130 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
131 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
132 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
134 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
135 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
136 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
137 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
138 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
139 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
140 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
141 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
142 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
143 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
144 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
145 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
146 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
147 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
148 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
149 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
150 4LLP Ki = 16 uM 4ZE C7 H9 N O Cc1cc(ccc1....
151 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
152 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
153 5AXQ ic50 = 0.08 nM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
154 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
155 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
156 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
157 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
158 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
159 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
160 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
161 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
162 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
163 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
164 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
165 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
166 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
167 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
168 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
169 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
170 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
171 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
172 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
173 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
174 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
175 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
176 3WI2 ic50 = 92 nM P98 C26 H23 N3 O CC(C)c1nc2....
177 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
178 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
179 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
180 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
181 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
182 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
183 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
184 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
185 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
186 4G2W ic50 = 1.6 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
187 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
188 4QGE Ki = 0.5 nM 35O C20 H24 N6 O3 C[C@H](C(=....
189 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
190 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
191 3ECN ic50 = 698 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
192 3HQW ic50 = 35 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
193 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
194 2OVV Ki = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
195 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
196 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
197 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
198 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
199 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
200 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
201 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
202 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
203 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
204 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
205 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
206 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
207 3FRG ic50 = 3.98 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
208 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
209 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
210 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
211 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
212 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
213 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
214 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
215 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
216 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
217 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
218 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
219 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
220 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
221 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
222 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
223 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
224 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
225 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
226 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
227 5W6E ic50 = 9.1 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
228 5B25 Ki = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
229 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
230 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5GP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 G 1 1
2 5GP 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 GCP 0.765432 0.960526
11 G1R 0.765432 0.973333
12 GAV 0.759036 0.948052
13 GSP 0.756098 0.935897
14 GNP 0.756098 0.960526
15 9GM 0.756098 0.960526
16 ALF 5GP 0.753086 0.9
17 GDP BEF 0.743902 0.947368
18 GTP MG 0.73494 0.972973
19 GMP 0.732394 0.866667
20 GPG 0.724138 0.948052
21 G2R 0.712644 0.948052
22 GDP ALF 0.701149 0.9
23 GDP AF3 0.701149 0.9
24 GKE 0.692308 0.948052
25 GDC 0.692308 0.948052
26 Y9Z 0.692308 0.890244
27 GDD 0.692308 0.948052
28 YGP 0.681319 0.9125
29 G3A 0.677419 0.960526
30 G5P 0.670213 0.960526
31 KB7 0.666667 0.8375
32 GFB 0.666667 0.948052
33 GDR 0.666667 0.948052
34 GTG 0.666667 0.924051
35 6CK 0.659574 0.924051
36 3GP 0.65 0.959459
37 JB2 0.645833 0.948052
38 GKD 0.645833 0.948052
39 GDX 0.639175 0.960526
40 GPD 0.639175 0.9125
41 GDP 7MG 0.635417 0.923077
42 G3D 0.617977 0.972973
43 U2G 0.617647 0.924051
44 KBD 0.612903 0.8375
45 2GP 0.609756 0.946667
46 IMP 0.609756 0.972603
47 JB3 0.607843 0.935897
48 CG2 0.605769 0.924051
49 G4P 0.604396 0.972973
50 DG 0.60241 0.922078
51 DGP 0.60241 0.922078
52 NGD 0.601942 0.948052
53 FEG 0.601942 0.890244
54 ZGP 0.596154 0.879518
55 0O2 0.595745 0.972973
56 KBJ 0.587629 0.807229
57 2MD 0.584906 0.879518
58 G7M 0.583333 0.960526
59 CAG 0.583333 0.869048
60 MGD 0.568807 0.879518
61 DBG 0.566372 0.935897
62 MD1 0.5625 0.879518
63 PGD 0.5625 0.9125
64 P2G 0.55814 0.894737
65 FE9 0.553571 0.784946
66 P1G 0.545455 0.883117
67 GH3 0.542553 0.96
68 I2C FE2 CMO CMO 0.539823 0.818182
69 TPG 0.53913 0.829545
70 GPX 0.53125 0.933333
71 DGI 0.527473 0.910256
72 G1R G1R 0.525862 0.911392
73 PGD O 0.521368 0.83908
74 DGT 0.521277 0.910256
75 G4M 0.520325 0.869048
76 AKW 0.513761 0.878049
77 G C 0.513514 0.911392
78 93A 0.511364 0.821429
79 IDP 0.505495 0.959459
80 MGQ 0.505155 0.948052
81 C2R 0.5 0.893333
82 A 0.5 0.905405
83 BGO 0.5 0.911392
84 AMZ 0.5 0.905405
85 AMP 0.5 0.905405
86 AIR 0.493671 0.890411
87 MGV 0.49 0.901235
88 QBQ 0.489362 0.972973
89 SGP 0.488889 0.8375
90 NIA 0.488095 0.8375
91 GPC 0.474138 0.890244
92 GGM 0.473684 0.888889
93 71V 0.47191 0.85
94 R5I 0.46875 0.933333
95 MGP 0.46875 0.948052
96 R7I 0.46875 0.933333
97 C2E 0.468085 0.933333
98 PCG 0.468085 0.945946
99 35G 0.468085 0.945946
100 G1G 0.466102 0.9125
101 7RA 0.465909 0.918919
102 FAI 0.465909 0.905405
103 AAM 0.465909 0.905405
104 RMB 0.465909 0.813333
105 1RB 0.465116 0.824324
106 6G0 0.463918 0.948052
107 5GP 5GP 0.463158 0.894737
108 RBZ 0.45977 0.815789
109 UCG 0.459016 0.923077
110 APC G U 0.458333 0.897436
111 IMO 0.449438 0.866667
112 6MZ 0.444444 0.868421
113 IRN 0.443038 0.808219
114 PMO 0.43956 0.792208
115 7RP 0.438202 0.864865
116 NYZ 0.4375 0.923077
117 GTA 0.436364 0.924051
118 JLN 0.433333 0.88
119 P2P 0.433333 0.842105
120 CZF 0.43299 0.92
121 XMP 0.428571 0.907895
122 M7G A2M G 0.427586 0.818182
123 PGS 0.425532 0.804878
124 RVP 0.423529 0.84
125 G2Q 0.423077 0.948052
126 ADP 0.419355 0.906667
127 ABM 0.417582 0.857143
128 45A 0.417582 0.857143
129 A2D 0.417582 0.881579
130 PRT 0.416667 0.945946
131 GUO 0.415842 0.932432
132 AT4 0.414894 0.871795
133 AMP MG 0.411111 0.866667
134 CA0 0.410526 0.883117
135 2SA 0.41 0.871795
136 OK8 0.41 0.87013
137 1YD 0.409091 0.933333
138 4BW 0.409091 0.933333
139 BA3 0.408602 0.881579
140 AP2 0.408602 0.871795
141 A12 0.408602 0.871795
142 6C6 0.408163 0.825
143 25A 0.407767 0.906667
144 NOS 0.406977 0.813333
145 ATP 0.40625 0.906667
146 KG4 0.40625 0.883117
147 HEJ 0.40625 0.906667
148 B4P 0.404255 0.881579
149 AP5 0.404255 0.881579
150 6IA 0.40404 0.785714
151 ACQ 0.40404 0.883117
152 ANP 0.40404 0.883117
153 CGP 0.403361 0.878049
154 3ZE 0.402062 0.871795
155 5FA 0.402062 0.906667
156 APC 0.402062 0.871795
157 AQP 0.402062 0.906667
158 AN2 0.4 0.894737
159 N6P 0.4 0.853333
Similar Ligands (3D)
Ligand no: 1; Ligand: 5GP; Similar ligands found: 181
No: Ligand Similarity coefficient
1 IMU 0.9908
2 EO7 0.9905
3 IRP 0.9761
4 LMS 0.9705
5 6CG 0.9705
6 FMP 0.9702
7 8GM 0.9670
8 6OG 0.9662
9 8BR 0.9643
10 SRA 0.9642
11 D5M 0.9581
12 8OP 0.9576
13 DI 0.9557
14 DA 0.9551
15 CMP 0.9481
16 5HM 0.9474
17 6SW 0.9448
18 AS 0.9446
19 8OG 0.9444
20 AOC 0.9444
21 6MA 0.9412
22 ZAS 0.9407
23 5BU 0.9398
24 PFU 0.9366
25 NEC 0.9346
26 7CH 0.9345
27 3DH 0.9341
28 A3N 0.9335
29 FNU 0.9328
30 N5O 0.9319
31 CNU 0.9319
32 BRU 0.9319
33 5AS 0.9308
34 5CM 0.9294
35 NCN 0.9288
36 TMP 0.9283
37 NYM 0.9281
38 QBT 0.9281
39 6SZ 0.9279
40 TKW 0.9278
41 Z8B 0.9277
42 5FU 0.9270
43 UFP 0.9262
44 M2T 0.9253
45 NMN 0.9252
46 U5P 0.9224
47 MTA 0.9223
48 SP1 0.9219
49 7D5 0.9218
50 6SX 0.9214
51 6RE 0.9211
52 J7C 0.9211
53 5IU 0.9207
54 MZP 0.9174
55 4X2 0.9152
56 NWQ 0.9140
57 5HU 0.9140
58 9L3 0.9138
59 C 0.9123
60 2DT 0.9120
61 D4M 0.9119
62 BMQ 0.9115
63 BMP 0.9108
64 EP4 0.9107
65 MCF 0.9100
66 UP6 0.9063
67 RP1 0.9062
68 6J7 0.9056
69 BVP 0.9055
70 DSH 0.9040
71 C5P 0.9030
72 O8M 0.9029
73 PRX 0.9015
74 UMP 0.9002
75 DC 0.8991
76 GJV 0.8990
77 DCM 0.8989
78 DU 0.8989
79 U 0.8986
80 NWZ 0.8980
81 H2U 0.8974
82 3F5 0.8969
83 SSI 0.8968
84 MTE 0.8960
85 NUP 0.8946
86 UMC 0.8941
87 GDP MG 0.8932
88 T3S 0.8920
89 S5P 0.8919
90 ICR 0.8905
91 FN5 0.8895
92 CH 0.8895
93 581 0.8894
94 U6M 0.8893
95 PSU 0.8871
96 16B 0.8861
97 M7G 0.8859
98 O02 0.8851
99 2FA 0.8850
100 CAR 0.8849
101 O7E 0.8845
102 DDN 0.8844
103 G5A 0.8843
104 A8M 0.8839
105 ADP MG 0.8838
106 6CN 0.8830
107 DUS 0.8828
108 A3P 0.8826
109 OMP 0.8819
110 M33 0.8818
111 AD3 0.8816
112 ATM 0.8807
113 JW5 0.8806
114 43J 0.8797
115 T7O 0.8794
116 6AU 0.8793
117 GNG 0.8784
118 ADN 0.8778
119 N8M 0.8776
120 7DD 0.8775
121 U4S 0.8771
122 GAP 0.8768
123 6AD 0.8762
124 ADX 0.8760
125 A4D 0.8759
126 5CD 0.8759
127 1BJ 0.8754
128 A2P 0.8752
129 S4M 0.8752
130 43H 0.8741
131 IXF 0.8739
132 SON 0.8729
133 DOC 0.8728
134 FMC 0.8728
135 DBM 0.8718
136 5YA 0.8713
137 NOC 0.8713
138 ARJ 0.8713
139 NWW 0.8700
140 U2S 0.8699
141 FKJ 0.8695
142 IY5 0.8695
143 13A 0.8685
144 5N5 0.8683
145 AU1 0.8679
146 DAT 0.8677
147 Y3J 0.8666
148 CL9 0.8665
149 IMH 0.8665
150 CC2 0.8659
151 UA2 0.8658
152 MG7 0.8657
153 2OM 0.8656
154 U3S 0.8655
155 U1S 0.8655
156 100 0.8648
157 M7M 0.8647
158 ECZ 0.8641
159 2ZI 0.8639
160 5FD 0.8639
161 O7M 0.8636
162 PNJ 0.8629
163 TBN 0.8621
164 RFZ 0.8610
165 3AD 0.8609
166 GLC G6P 0.8606
167 IXE 0.8598
168 5CJ 0.8596
169 M0Y 0.8587
170 LRT 0.8587
171 DN8 0.8586
172 824 0.8575
173 0NH 0.8561
174 IYX 0.8555
175 A5A 0.8547
176 9W8 0.8546
177 TXS 0.8537
178 6SY 0.8537
179 2GE 0.8529
180 5ID 0.8524
181 3BH 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TGE; Ligand: TGE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3tge.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 1.5444
2 6LM1 D10 1.5444
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