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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 214 families. | |||||
1 | 2ZMI | ic50 = 3 nM | TT2 | C35 H52 O3 | C[C@@H](C=.... |
2 | 3VT6 | - | 5YI | C28 H44 O4 S | CCC(CC)(CS.... |
3 | 3W0I | - | O11 | C26 H38 O5 | CCC(CC)(c1.... |
4 | 3VT9 | - | YI4 | C31 H50 O4 | C[C@H](CCC.... |
5 | 6JEZ | - | YSV | C27 H44 O3 | C[C@H](CCC.... |
6 | 3VT5 | - | YI2 | C28 H44 O4 S | CCC(CC)(CS.... |
7 | 2ZLA | - | VDB | C28 H46 O5 S | CCC(CC)(CS.... |
8 | 2ZLC | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
9 | 3VT7 | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
10 | 2ZFX | - | YR3 | C28 H42 O5 | CCC(CC)(c1.... |
11 | 3VJT | ic50 = 4.1 uM | 10R | C17 H42 B10 O4 | [BH]1234[B.... |
12 | 3WT5 | ic50 = 0.29 nM | YA1 | C31 H52 O3 | CCCC[C@H](.... |
13 | 5XPM | ic50 = 23 nM | 8C0 | C36 H54 O4 | CCCC[C@@H].... |
14 | 4YNK | - | YW2 | C34 H44 O3 | C[C@]12CCC.... |
15 | 5B41 | - | YSV | C27 H44 O3 | C[C@H](CCC.... |
16 | 3W0H | - | W12 | C28 H42 O5 | CCCC(CCC)(.... |
17 | 6K5O | - | D0O | C25 H42 O5 S | C[C@H](CCC.... |
18 | 3W0G | - | W07 | C24 H34 O5 | CC(C)(C)[C.... |
19 | 3VTB | ic50 = 0.5 nM | TKA | C35 H50 O3 | C[C@H](CC#.... |
20 | 5XZF | ic50 = 0.24 nM | 8J0 | C35 H50 O3 | C[C@H](CC#.... |
21 | 5B5B | ic50 = 0.43 nM | AKX | C39 H52 O3 | C[C@H](CCC.... |
22 | 5XPO | ic50 = 84 nM | 8BL | C31 H42 O4 | C[C@H](CCC.... |
23 | 5ZWI | ic50 = 2.3 nM | 9KX | C27 H38 O3 | C/C=C/C=C/.... |
24 | 3VT8 | - | YI3 | C30 H52 O3 | CCCC[C@@H].... |
25 | 3W0J | - | T08 | C26 H38 O5 | Cc1cc(ccc1.... |
26 | 3VT4 | - | 5YI | C28 H44 O4 S | CCC(CC)(CS.... |
27 | 3VJS | ic50 = 0.64 uM | 10S | C17 H42 B10 O4 | [BH]1234[B.... |
28 | 3W5T | - | LHP | C27 H44 O4 | CCC(=O)O[C.... |
29 | 3VRU | ic50 = 0.1 nM | YS3 | C26 H42 O3 | C[C@H](CCC.... |
30 | 3AUN | - | YR4 | C29 H44 O5 | CCC(CC)(c1.... |
31 | 2ZMH | - | NYA | C34 H50 O3 | C[C@H](C=C.... |
32 | 5AWJ | ic50 = 0.21 nM | YSL | C30 H50 O3 | CCCCCC[C@@.... |
33 | 3W5R | - | LOA | C26 H42 O4 | C[C@H](CCC.... |
34 | 2ZL9 | - | VDA | C28 H46 O5 S | CCC(CC)(CS.... |
35 | 5XZH | ic50 = 3.13 nM | 8J3 | C35 H50 O3 | C[C@H](CC#.... |
36 | 3VRW | ic50 = 0.41 nM | YS5 | C32 H54 O3 | CCCC[C@@H].... |
37 | 3VT3 | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
38 | 3VRT | ic50 = 2.7 nM | YS2 | C24 H38 O3 | C[C@H](CCC.... |
39 | 3VTC | ic50 = 13 nM | TK3 | C36 H52 O3 | C[C@H](CC#.... |
40 | 3AFR | - | ICJ | C31 H52 O3 | CCCC[C@@H].... |
41 | 3WT6 | ic50 = 0.29 nM | YA1 | C31 H52 O3 | CCCC[C@H](.... |
42 | 5XPN | ic50 = 102 nM | 9RO | C32 H46 O4 | C[C@H](CCC.... |
43 | 5ZWH | ic50 = 1.9 nM | 9N9 | C27 H36 O3 | C/C=C/C#CC.... |
44 | 2ZXN | - | JC1 | C28 H46 O3 | CCCC[C@@H].... |
45 | 3A2H | - | TEJ | C27 H38 O4 | C[C@@H](C[.... |
46 | 3W5P | - | 4OA | C24 H40 O3 | C[C@H](CCC.... |
47 | 3WT7 | ic50 = 1.79 nM | YA2 | C32 H54 O3 | CCCC[C@H](.... |
48 | 3VRV | ic50 = 0.029 nM | YSD | C28 H46 O3 | CCC(CC)(CC.... |
49 | 3W5Q | - | 3KL | C24 H38 O3 | C[C@H](CCC.... |
50 | 2ZMJ | ic50 = 30 nM | MI4 | C36 H54 O3 | C[C@@H](C=.... |
51 | 1RJK | - | VDZ | C27 H44 O3 | C[C@@H](CC.... |
52 | 2O4J | Ki = 0.08 nM | VD4 | C27 H42 O3 | C/C(=C/1CC.... |
53 | 1RKG | - | VD1 | C23 H36 O2 | CC[C@H](C).... |
54 | 1RK3 | Kd = 0.37 nM | VDX | C27 H44 O3 | C[C@H](CCC.... |
55 | 2O4R | Ki = 0.4 nM | VD5 | C27 H42 O3 | C/C(=C1/CC.... |
56 | 1RKH | - | VD2 | C27 H46 O3 | CC1[C@@H](.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 181 families. | |||||
1 | 2ZMI | ic50 = 3 nM | TT2 | C35 H52 O3 | C[C@@H](C=.... |
2 | 3VT6 | - | 5YI | C28 H44 O4 S | CCC(CC)(CS.... |
3 | 3W0I | - | O11 | C26 H38 O5 | CCC(CC)(c1.... |
4 | 3VT9 | - | YI4 | C31 H50 O4 | C[C@H](CCC.... |
5 | 6JEZ | - | YSV | C27 H44 O3 | C[C@H](CCC.... |
6 | 3VT5 | - | YI2 | C28 H44 O4 S | CCC(CC)(CS.... |
7 | 2ZLA | - | VDB | C28 H46 O5 S | CCC(CC)(CS.... |
8 | 2ZLC | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
9 | 3VT7 | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
10 | 2ZFX | - | YR3 | C28 H42 O5 | CCC(CC)(c1.... |
11 | 3VJT | ic50 = 4.1 uM | 10R | C17 H42 B10 O4 | [BH]1234[B.... |
12 | 3WT5 | ic50 = 0.29 nM | YA1 | C31 H52 O3 | CCCC[C@H](.... |
13 | 5XPM | ic50 = 23 nM | 8C0 | C36 H54 O4 | CCCC[C@@H].... |
14 | 4YNK | - | YW2 | C34 H44 O3 | C[C@]12CCC.... |
15 | 5B41 | - | YSV | C27 H44 O3 | C[C@H](CCC.... |
16 | 3W0H | - | W12 | C28 H42 O5 | CCCC(CCC)(.... |
17 | 6K5O | - | D0O | C25 H42 O5 S | C[C@H](CCC.... |
18 | 3W0G | - | W07 | C24 H34 O5 | CC(C)(C)[C.... |
19 | 3VTB | ic50 = 0.5 nM | TKA | C35 H50 O3 | C[C@H](CC#.... |
20 | 5XZF | ic50 = 0.24 nM | 8J0 | C35 H50 O3 | C[C@H](CC#.... |
21 | 5B5B | ic50 = 0.43 nM | AKX | C39 H52 O3 | C[C@H](CCC.... |
22 | 5XPO | ic50 = 84 nM | 8BL | C31 H42 O4 | C[C@H](CCC.... |
23 | 5ZWI | ic50 = 2.3 nM | 9KX | C27 H38 O3 | C/C=C/C=C/.... |
24 | 3VT8 | - | YI3 | C30 H52 O3 | CCCC[C@@H].... |
25 | 3W0J | - | T08 | C26 H38 O5 | Cc1cc(ccc1.... |
26 | 3VT4 | - | 5YI | C28 H44 O4 S | CCC(CC)(CS.... |
27 | 3VJS | ic50 = 0.64 uM | 10S | C17 H42 B10 O4 | [BH]1234[B.... |
28 | 3W5T | - | LHP | C27 H44 O4 | CCC(=O)O[C.... |
29 | 3VRU | ic50 = 0.1 nM | YS3 | C26 H42 O3 | C[C@H](CCC.... |
30 | 3AUN | - | YR4 | C29 H44 O5 | CCC(CC)(c1.... |
31 | 2ZMH | - | NYA | C34 H50 O3 | C[C@H](C=C.... |
32 | 5AWJ | ic50 = 0.21 nM | YSL | C30 H50 O3 | CCCCCC[C@@.... |
33 | 3W5R | - | LOA | C26 H42 O4 | C[C@H](CCC.... |
34 | 2ZL9 | - | VDA | C28 H46 O5 S | CCC(CC)(CS.... |
35 | 5XZH | ic50 = 3.13 nM | 8J3 | C35 H50 O3 | C[C@H](CC#.... |
36 | 3VRW | ic50 = 0.41 nM | YS5 | C32 H54 O3 | CCCC[C@@H].... |
37 | 3VT3 | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
38 | 3VRT | ic50 = 2.7 nM | YS2 | C24 H38 O3 | C[C@H](CCC.... |
39 | 3VTC | ic50 = 13 nM | TK3 | C36 H52 O3 | C[C@H](CC#.... |
40 | 3AFR | - | ICJ | C31 H52 O3 | CCCC[C@@H].... |
41 | 3WT6 | ic50 = 0.29 nM | YA1 | C31 H52 O3 | CCCC[C@H](.... |
42 | 5XPN | ic50 = 102 nM | 9RO | C32 H46 O4 | C[C@H](CCC.... |
43 | 5ZWH | ic50 = 1.9 nM | 9N9 | C27 H36 O3 | C/C=C/C#CC.... |
44 | 2ZXN | - | JC1 | C28 H46 O3 | CCCC[C@@H].... |
45 | 3A2H | - | TEJ | C27 H38 O4 | C[C@@H](C[.... |
46 | 3W5P | - | 4OA | C24 H40 O3 | C[C@H](CCC.... |
47 | 3WT7 | ic50 = 1.79 nM | YA2 | C32 H54 O3 | CCCC[C@H](.... |
48 | 3VRV | ic50 = 0.029 nM | YSD | C28 H46 O3 | CCC(CC)(CC.... |
49 | 3W5Q | - | 3KL | C24 H38 O3 | C[C@H](CCC.... |
50 | 2ZMJ | ic50 = 30 nM | MI4 | C36 H54 O3 | C[C@@H](C=.... |
51 | 1RJK | - | VDZ | C27 H44 O3 | C[C@@H](CC.... |
52 | 2O4J | Ki = 0.08 nM | VD4 | C27 H42 O3 | C/C(=C/1CC.... |
53 | 1RKG | - | VD1 | C23 H36 O2 | CC[C@H](C).... |
54 | 1RK3 | Kd = 0.37 nM | VDX | C27 H44 O3 | C[C@H](CCC.... |
55 | 2O4R | Ki = 0.4 nM | VD5 | C27 H42 O3 | C/C(=C1/CC.... |
56 | 1RKH | - | VD2 | C27 H46 O3 | CC1[C@@H](.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | YW2 | 1 | 1 |
2 | TKA | 0.613861 | 0.928571 |
3 | NYA | 0.529412 | 0.926829 |
4 | TT2 | 0.504587 | 0.904762 |
5 | TK3 | 0.477876 | 0.928571 |
6 | VD1 | 0.463918 | 0.837209 |
7 | MI4 | 0.45614 | 0.904762 |
8 | YS2 | 0.45098 | 0.804348 |
9 | YS3 | 0.446602 | 0.860465 |
10 | VDZ | 0.433962 | 0.840909 |
11 | YSV | 0.433962 | 0.840909 |
12 | 8J3 | 0.42735 | 0.928571 |
13 | 8J0 | 0.42735 | 0.928571 |
14 | YSL | 0.423423 | 0.787234 |
15 | YSD | 0.420561 | 0.860465 |
16 | 9N9 | 0.401786 | 0.904762 |
17 | YA2 | 0.4 | 0.840909 |
18 | YS5 | 0.4 | 0.840909 |
19 | 9KX | 0.4 | 0.880952 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 3vrv.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |