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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 31 families. | |||||
1 | 3UHM | ic50 = 3.6 nM | RFN | C17 H20 N2 O5 S | C[C@@](CCN.... |
2 | 7CI4 | ic50 = 8.97 uM | FXU | C12 H15 F3 N2 O4 S | CS(=O)(=O).... |
3 | 4LCH | - | 1WN | C27 H23 N3 O5 | C[C@](c1cc.... |
4 | 5U3B | ic50 = 1.5 nM | 7TD | C16 H21 N3 O4 | CC#CCOc1cc.... |
5 | 7CI9 | ic50 = 20 nM | FYL | C21 H24 N4 O5 | C[C@@H](c1.... |
6 | 7CI5 | ic50 = 5.69 uM | FXX | C11 H11 F3 N2 O4 | c1cc(cc(c1.... |
7 | 6MO5 | ic50 = 0.3 nM | JWP | C22 H26 N2 O7 S | CC(C)([C@@.... |
8 | 4J3D | ic50 = 5.3 nM | 1JS | C23 H25 N3 O5 | c1ccc(cc1).... |
9 | 2VES | - | GVR | C23 H20 N2 O4 S | c1ccc2cc(c.... |
10 | 5DRR | - | 5EN | C22 H19 F2 N3 O4 | C[C@]([C@@.... |
11 | 4LCG | - | 1WM | C26 H21 N3 O5 | c1cc(ccc1C.... |
12 | 7CIC | ic50 = 54.9 uM | FZ0 | C9 H9 F3 N2 O2 | c1cc(cc(c1.... |
13 | 3P3E | - | 3P3 | C21 H18 N2 O4 | C[C@H]([C@.... |
14 | 6MO4 | ic50 = 4.6 nM | JWM | C19 H22 N2 O6 S | CC(C)([C@@.... |
15 | 5N8C | - | 8Q8 | C27 H31 N5 O3 | CC(C)([C@@.... |
16 | 7K99 | - | W4M | C23 H27 N5 O3 S | CS[C@@H](C.... |
17 | 5DRQ | - | 5EM | C22 H22 N4 O3 | CC(C)([C@@.... |
18 | 5U39 | - | C90 | C24 H27 N3 O5 | C[C@H]([C@.... |
19 | 3U1Y | ic50 < 2.13 nM | 03I | C25 H34 N2 O6 S | C[C@@](CCc.... |
20 | 7CIB | - | FYR | C13 H10 O3 | c1ccc(cc1).... |
21 | 6MOO | ic50 = 19 nM | A5F | C20 H23 N3 O4 | CC(C)([C@@.... |
22 | 7CIE | ic50 = 12.8 uM | FZ6 | C10 H11 F3 N2 O3 | c1cc(cc(c1.... |
23 | 4LCF | - | 1WL | C23 H19 N5 O3 | c1cc(ccc1C.... |
24 | 7CID | ic50 = 125 uM | FZ3 | C12 H13 Cl N2 | c1cc(ccc1C.... |
25 | 7CI7 | ic50 = 0.00603 uM | FY9 | C26 H32 N2 O5 S | CS(=O)(=O).... |
26 | 6MAE | Kd = 0.065 nM | JBA | C19 H22 N2 O6 S | C[C@@](C[C.... |
27 | 7K9A | - | W8P | C23 H22 N6 O3 S | CS[C@H](Cn.... |
28 | 6MOD | ic50 = 0.71 nM | JWV | C19 H20 N2 O7 S | COC1(CS(=O.... |
29 | 3NZK | Ki = 0.54 nM | C90 | C24 H27 N3 O5 | C[C@H]([C@.... |
30 | 4MQY | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
31 | 4IS9 | - | LTF | C15 H20 N2 O5 | CCCc1cc(cc.... |
32 | 3PS1 | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
33 | 4ISA | - | GVR | C23 H20 N2 O4 S | c1ccc2cc(c.... |
34 | 3P3G | Ki = 0.18 nM | 3P3 | C21 H18 N2 O4 | C[C@H]([C@.... |
35 | 3PS2 | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
36 | 3PS3 | - | L53 | C21 H17 N3 O4 | C[C@@H]([C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 20 families. | |||||
1 | 3UHM | ic50 = 3.6 nM | RFN | C17 H20 N2 O5 S | C[C@@](CCN.... |
2 | 7CI4 | ic50 = 8.97 uM | FXU | C12 H15 F3 N2 O4 S | CS(=O)(=O).... |
3 | 4LCH | - | 1WN | C27 H23 N3 O5 | C[C@](c1cc.... |
4 | 5U3B | ic50 = 1.5 nM | 7TD | C16 H21 N3 O4 | CC#CCOc1cc.... |
5 | 7CI9 | ic50 = 20 nM | FYL | C21 H24 N4 O5 | C[C@@H](c1.... |
6 | 7CI5 | ic50 = 5.69 uM | FXX | C11 H11 F3 N2 O4 | c1cc(cc(c1.... |
7 | 6MO5 | ic50 = 0.3 nM | JWP | C22 H26 N2 O7 S | CC(C)([C@@.... |
8 | 4J3D | ic50 = 5.3 nM | 1JS | C23 H25 N3 O5 | c1ccc(cc1).... |
9 | 2VES | - | GVR | C23 H20 N2 O4 S | c1ccc2cc(c.... |
10 | 5DRR | - | 5EN | C22 H19 F2 N3 O4 | C[C@]([C@@.... |
11 | 4LCG | - | 1WM | C26 H21 N3 O5 | c1cc(ccc1C.... |
12 | 7CIC | ic50 = 54.9 uM | FZ0 | C9 H9 F3 N2 O2 | c1cc(cc(c1.... |
13 | 3P3E | - | 3P3 | C21 H18 N2 O4 | C[C@H]([C@.... |
14 | 6MO4 | ic50 = 4.6 nM | JWM | C19 H22 N2 O6 S | CC(C)([C@@.... |
15 | 5N8C | - | 8Q8 | C27 H31 N5 O3 | CC(C)([C@@.... |
16 | 7K99 | - | W4M | C23 H27 N5 O3 S | CS[C@@H](C.... |
17 | 5DRQ | - | 5EM | C22 H22 N4 O3 | CC(C)([C@@.... |
18 | 5U39 | - | C90 | C24 H27 N3 O5 | C[C@H]([C@.... |
19 | 3U1Y | ic50 < 2.13 nM | 03I | C25 H34 N2 O6 S | C[C@@](CCc.... |
20 | 7CIB | - | FYR | C13 H10 O3 | c1ccc(cc1).... |
21 | 6MOO | ic50 = 19 nM | A5F | C20 H23 N3 O4 | CC(C)([C@@.... |
22 | 7CIE | ic50 = 12.8 uM | FZ6 | C10 H11 F3 N2 O3 | c1cc(cc(c1.... |
23 | 4LCF | - | 1WL | C23 H19 N5 O3 | c1cc(ccc1C.... |
24 | 7CID | ic50 = 125 uM | FZ3 | C12 H13 Cl N2 | c1cc(ccc1C.... |
25 | 7CI7 | ic50 = 0.00603 uM | FY9 | C26 H32 N2 O5 S | CS(=O)(=O).... |
26 | 6MAE | Kd = 0.065 nM | JBA | C19 H22 N2 O6 S | C[C@@](C[C.... |
27 | 7K9A | - | W8P | C23 H22 N6 O3 S | CS[C@H](Cn.... |
28 | 6MOD | ic50 = 0.71 nM | JWV | C19 H20 N2 O7 S | COC1(CS(=O.... |
29 | 5DRP | - | 5EP | C23 H23 N3 O3 | CC[C@H](C).... |
30 | 4U3D | - | 3BX | C26 H30 N2 O5 | c1cc(ccc1C.... |
31 | 5U86 | - | 81V | C25 H27 F2 N3 O5 | C[C@]([C@@.... |
32 | 4U3B | - | 3BW | C19 H20 Cl N O4 S | c1cc(ccc1O.... |
33 | 5DRO | - | ZH2 | C21 H19 N3 O4 | C[C@H]([C@.... |
34 | 2J65 | - | MYR | C14 H28 O2 | CCCCCCCCCC.... |
35 | 3P3C | - | 3P3 | C21 H18 N2 O4 | C[C@H]([C@.... |
36 | 1P42 | - | MYR | C14 H28 O2 | CCCCCCCCCC.... |
37 | 3P76 | - | P76 | C24 H27 N3 O4 | C[C@H]([C@.... |
38 | 2O3Z | Kd = 2 uM | AI7 | C14 H20 O3 | CCCCCCCOc1.... |
39 | 3NZK | Ki = 0.54 nM | C90 | C24 H27 N3 O5 | C[C@H]([C@.... |
40 | 4MQY | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
41 | 4IS9 | - | LTF | C15 H20 N2 O5 | CCCc1cc(cc.... |
42 | 3PS1 | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
43 | 4ISA | - | GVR | C23 H20 N2 O4 S | c1ccc2cc(c.... |
44 | 3P3G | Ki = 0.18 nM | 3P3 | C21 H18 N2 O4 | C[C@H]([C@.... |
45 | 3PS2 | - | UKW | C13 H12 N2 O4 | C[C@H]([C@.... |
46 | 3PS3 | - | L53 | C21 H17 N3 O4 | C[C@@H]([C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 5EN | 1 | 1 |
2 | 5EM | 0.734375 | 0.818182 |
3 | 1WN | 0.653333 | 0.888889 |
4 | ZH2 | 0.585714 | 0.884615 |
5 | 5EP | 0.569444 | 0.741379 |
6 | 81V | 0.529412 | 0.666667 |
7 | 1WM | 0.518987 | 0.833333 |
8 | L53 | 0.5 | 0.777778 |
9 | A5F | 0.481928 | 0.650794 |
10 | 1WL | 0.481928 | 0.646154 |
11 | 2CW | 0.467532 | 0.818182 |
12 | 3P3 | 0.435897 | 0.807692 |
13 | ZH4 | 0.4 | 0.777778 |
No: | Ligand | Similarity coefficient |
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This union binding pocket(no: 1) in the query (biounit: 6mae.bio1) has 33 residues | |||
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No: | Leader PDB | Ligand | Sequence Similarity |