Receptor
PDB id Resolution Class Description Source Keywords
2CHM 1.6 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF N2 SUBSTITUTED PYRAZOLO PYRIMIDINONES - BINDING MODE IN PDE5 HOMO SAPIENS PHOSPHODIESTERASE 5 INHIBITOR CHIMERA ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMP-BINDING HYDROLASE MAGNESMETAL-BINDING NUCLEOTIDE-BINDING PHOSPHORYLATION ZINC C
Ref.: A NOVEL SERIES OF POTENT AND SELECTIVE PDE5 INHIBIT POTENTIAL FOR HIGH AND DOSE-INDEPENDENT ORAL BIOAVA J.MED.CHEM. V. 49 3581 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3P4 A:1861;
Valid;
none;
ic50 = 5.5 nM
437.515 C23 H29 N6 O3 CCc1c...
MES A:1862;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MG A:1860;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1859;
Part of Protein;
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: 3P4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3P4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3P4; Similar ligands found: 0
No: Ligand Similarity coefficient
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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