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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 261 families. | |||||
1 | 6EX8 | Ki = 11 nM | C2K | C25 H27 Cl F3 N3 O4 | c1cc2c(cc1.... |
2 | 6EXO | Ki = 5.1 nM | C3E | C24 H22 Cl N3 O4 | c1ccc2c(c1.... |
3 | 6EXQ | Ki = 9 nM | C2W | C25 H26 Cl N3 O5 | COc1ccc2c(.... |
4 | 1U9Q | Ki = 1102.9 nM | 186 | C23 H24 N2 O5 | C[C@@H](C=.... |
5 | 3KKU | Ki = 2 uM | B95 | C17 H16 Br N3 O2 | c1ccc2c(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 214 families. | |||||
1 | 6EX8 | Ki = 11 nM | C2K | C25 H27 Cl F3 N3 O4 | c1cc2c(cc1.... |
2 | 6EXO | Ki = 5.1 nM | C3E | C24 H22 Cl N3 O4 | c1ccc2c(c1.... |
3 | 6EXQ | Ki = 9 nM | C2W | C25 H26 Cl N3 O5 | COc1ccc2c(.... |
4 | 1PIP | Ki < 10 uM | SIN GLN VAL VAL ALA ALA NIT | n/a | n/a |
5 | 1BQI | - | SBA | C22 H36 N2 O5 | CC(C)C[C@@.... |
6 | 2B1N | - | LYS ALA SER VAL GLY | n/a | n/a |
7 | 3H8C | Ki = 0.019 uM | NSZ | C41 H49 N7 O4 S | [H]/N=C(/N.... |
8 | 3K24 | - | GLN LEU ALA | n/a | n/a |
9 | 3H89 | Ki = 0.023 uM | NSX | C57 H64 N8 O6 | [H]/N=C(N).... |
10 | 6F06 | - | C7T | C27 H27 Cl N4 O4 | c1cc2c(cc1.... |
11 | 3BC3 | Ki = 0.155 uM | OPT | C47 H55 N7 O5 S | c1ccc(cc1).... |
12 | 3H8B | Ki = 0.511 uM | NSY | C57 H64 N8 O5 | [H]/N=C(N).... |
13 | 2HH5 | Ki = 0.032 uM | GNQ | C25 H31 F3 N4 O6 S | C[C@@H](CN.... |
14 | 2HHN | Ki = 32 nM | GNQ | C25 H31 F3 N4 O6 S | C[C@@H](CN.... |
15 | 4P6E | ic50 = 1290 nM | 2FC | C23 H28 N4 O2 | CN1CCN(CC1.... |
16 | 5QBV | - | N2D | C34 H34 Cl2 N6 O3 | CN1c2ccc(c.... |
17 | 3IEJ | ic50 = 0.22 uM | 599 | C29 H30 Cl2 N4 O3 | c1cc(ccc1C.... |
18 | 4P6G | ic50 = 7.7 nM | 2FZ | C25 H29 F N4 O5 | CNC(=O)O[C.... |
19 | 5QBY | - | N2A | C34 H33 Cl2 F N6 O3 | CN1c2ccc(c.... |
20 | 5QC4 | ic50 = 0.15 uM | BC7 | C32 H44 F3 N5 O4 S | CC(=O)N1CC.... |
21 | 2F1G | Ki = 0.029 uM | GNF | C25 H32 N4 O3 | COc1ccc(cc.... |
22 | 2ATO | Ki = 0.6 uM | MYQ | C4 H5 Au O4 S | C([C@@H](C.... |
23 | 4X6H | Ki = 22 nM | I37 | C16 H19 F N4 O2 | c1cc(c(cc1.... |
24 | 4X6I | Ki = 10 nM | 3Y1 | C16 H19 Br N4 O2 | c1cc(c(cc1.... |
25 | 5JA7 | - | 6HM | C16 H14 O4 | c1ccc(cc1).... |
26 | 1Q6K | ic50 = 26 nM | TCO | C13 H23 N O3 | CC(C)(C)OC.... |
27 | 3KX1 | ic50 = 100 nM | KX1 | C20 H30 N4 | c1c(nc(nc1.... |
28 | 5J94 | - | 1XF | C10 H10 N2 O4 S | c1ccc(c(c1.... |
29 | 3C9E | Kd ~ 12 nM | BDP ASG BDP ASG BDP ASG | n/a | n/a |
30 | 4N8W | - | ASG | C8 H15 N O9 S | CC(=O)N[C@.... |
31 | 1U9Q | Ki = 1102.9 nM | 186 | C23 H24 N2 O5 | C[C@@H](C=.... |
32 | 3KKU | Ki = 2 uM | B95 | C17 H16 Br N3 O2 | c1ccc2c(c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 186 | 1 | 1 |
2 | BD5 | 0.53012 | 0.840909 |
3 | FVF | 0.511364 | 0.735849 |
4 | PHQ DAS | 0.459459 | 0.674419 |
5 | LDZ | 0.44186 | 0.813953 |
6 | PHQ ALA | 0.438356 | 0.682927 |
7 | AG6 | 0.436893 | 0.829787 |
8 | PHQ DGL | 0.423077 | 0.674419 |
9 | NX6 | 0.421053 | 0.704545 |
10 | BBL | 0.418919 | 0.731707 |
11 | PHQ DTH | 0.415584 | 0.72093 |
12 | MP2 | 0.414634 | 0.708333 |
13 | SBA | 0.411111 | 0.755102 |
14 | PHP | 0.402299 | 0.672727 |
No: | Ligand | Similarity coefficient |
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This union binding pocket(no: 1) in the query (biounit: 1u9q.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |