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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 1 families. | |||||
1 | 3I9U | - | DTU | C4 H10 O2 S2 | C([C@H]([C.... |
2 | 3HOK | ic50 = 2.1 uM | Q80 | C22 H21 Cl F3 N3 O2 S | c1cc(ccc1C.... |
3 | 3K4F | - | Q86 | C12 H13 N3 O | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 5UCA | - | DAO | C12 H24 O2 | CCCCCCCCCC.... |
2 | 5UC9 | - | MYR | C14 H28 O2 | CCCCCCCCCC.... |
3 | 3I9U | - | DTU | C4 H10 O2 S2 | C([C@H]([C.... |
4 | 3HOK | ic50 = 2.1 uM | Q80 | C22 H21 Cl F3 N3 O2 S | c1cc(ccc1C.... |
5 | 3K4F | - | Q86 | C12 H13 N3 O | c1ccc(cc1).... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | Q86 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | REG | 0.9292 |
2 | JF5 | 0.9249 |
3 | 49G | 0.9231 |
4 | 8CV | 0.9173 |
5 | S0B | 0.9127 |
6 | BZM | 0.9125 |
7 | 0OM | 0.9114 |
8 | PHQ ALA | 0.9103 |
9 | N9M | 0.9103 |
10 | PHQ DAL | 0.9084 |
11 | PZX | 0.9072 |
12 | BSU | 0.9071 |
13 | JP5 | 0.9063 |
14 | 1PB | 0.9056 |
15 | 3CX | 0.9044 |
16 | TBJ | 0.9040 |
17 | IPJ | 0.9033 |
18 | HPX | 0.9026 |
19 | 49Z | 0.9006 |
20 | PHE ALA | 0.8994 |
21 | RDY | 0.8982 |
22 | JON | 0.8961 |
23 | HPK | 0.8936 |
24 | 0QA | 0.8926 |
25 | KPV | 0.8900 |
26 | 3S9 | 0.8888 |
27 | JOT | 0.8880 |
28 | G8V | 0.8874 |
29 | RDV | 0.8870 |
30 | B7U | 0.8849 |
31 | HGK | 0.8847 |
32 | NRG | 0.8845 |
33 | 9JH | 0.8840 |
34 | 00G | 0.8837 |
35 | 5NR | 0.8831 |
36 | 1Q2 | 0.8822 |
37 | SZA | 0.8822 |
38 | F41 | 0.8820 |
39 | 4VC | 0.8812 |
40 | FZ3 | 0.8809 |
41 | M5A | 0.8805 |
42 | OX3 | 0.8791 |
43 | 2E5 | 0.8781 |
44 | GG8 | 0.8777 |
45 | 4P9 | 0.8774 |
46 | OGY | 0.8773 |
47 | 9VQ | 0.8771 |
48 | A7Q | 0.8770 |
49 | P93 | 0.8766 |
50 | HPF | 0.8766 |
51 | JVB | 0.8762 |
52 | 5TO | 0.8758 |
53 | ZE7 | 0.8754 |
54 | HCC | 0.8753 |
55 | L02 | 0.8740 |
56 | GB2 | 0.8735 |
57 | 6FG | 0.8734 |
58 | S45 | 0.8733 |
59 | JW2 | 0.8726 |
60 | KAP | 0.8726 |
61 | IJ6 | 0.8723 |
62 | HDI | 0.8720 |
63 | GJG | 0.8713 |
64 | OGM | 0.8707 |
65 | FQY | 0.8706 |
66 | R7T | 0.8700 |
67 | 2E4 | 0.8697 |
68 | D9L | 0.8696 |
69 | 2E7 | 0.8690 |
70 | 6C4 | 0.8689 |
71 | FTK | 0.8688 |
72 | F91 | 0.8683 |
73 | GGG | 0.8675 |
74 | NHP | 0.8662 |
75 | HH7 | 0.8662 |
76 | M25 | 0.8662 |
77 | 4JW | 0.8660 |
78 | OJP | 0.8657 |
79 | AZU | 0.8648 |
80 | GB6 | 0.8646 |
81 | 2E6 | 0.8645 |
82 | PRO GLY ALA | 0.8641 |
83 | RPI | 0.8637 |
84 | 6FR | 0.8629 |
85 | HE1 | 0.8625 |
86 | F7L | 0.8616 |
87 | OA5 | 0.8615 |
88 | NBB | 0.8604 |
89 | 4Z0 | 0.8596 |
90 | HL6 | 0.8593 |
91 | D4G | 0.8586 |
92 | CMZ | 0.8582 |
93 | G50 | 0.8579 |
94 | QTK | 0.8572 |
95 | SB7 | 0.8563 |
96 | RO3 | 0.8555 |
97 | NK5 | 0.8554 |
98 | NPG | 0.8530 |
99 | 2WP | 0.8530 |
This union binding pocket(no: 1) in the query (biounit: 3hok.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |