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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
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(.... |
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.... |
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 |
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 |
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 |