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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 | 1OXN | Ki = 2.1 uM | ALA GLU ALA VAL PRO TRP LYS SER GLU | n/a | n/a |
2 | 1OXQ | Ki = 0.5 uM | ALA VAL PRO ILE ALA GLN LYS SER GLU | n/a | n/a |
3 | 3F7G | - | 389 | C27 H36 N4 O3 | C[C@@H](C(.... |
4 | 3UW5 | Ki = 0.014 uM | MAA CHG PRO 0DQ | n/a | n/a |
5 | 1TW6 | Ki = 0.34 nM | ALA VAL PRO ILE ALA GLN LYS SER GLU | n/a | n/a |
6 | 2I3H | Ki = 0.04 uM | ALA VAL PRO TRP | n/a | n/a |
7 | 3F7H | - | 419 | C31 H42 N4 O3 | C[C@@H](C(.... |
8 | 3GTA | - | 851 | C29 H36 N4 O2 S | C[C@@H](C(.... |
9 | 3GT9 | - | 516 | C29 H36 N4 O2 S | C[C@@H](C(.... |
10 | 2I3I | Ki = 0.05 uM | 618 | C25 H32 N6 O3 S | Cc1cc(n(n1.... |
11 | 3F7I | - | G13 | C28 H38 N4 O3 | C[C@@H](C(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 21 families. | |||||
1 | 4KJU | ic50 = 0.006 uM | 1RH | C32 H33 N5 O4 | C[C@@H](C(.... |
2 | 4KJV | ic50 = 0.018 uM | 1RK | C30 H33 N3 O7 | C[C@@H](C(.... |
3 | 4J48 | Ki = 2.41 uM | ALA MET ARG VAL | n/a | n/a |
4 | 4J45 | Ki = 1.7 uM | ALA THR ALA ALA | n/a | n/a |
5 | 4J46 | Ki = 5.24 uM | ALA VAL PRO ILE | n/a | n/a |
6 | 4J47 | Ki = 12.02 uM | SER VAL PRO ILE | n/a | n/a |
7 | 4J44 | Ki = 1.87 uM | ALA ILE ALA VAL | n/a | n/a |
8 | 4HY5 | ic50 = 1.3 nM | 1AQ | C31 H45 F2 N5 O5 | CCO[C@@H]1.... |
9 | 4MTI | ic50 = 1.2 nM | 2DX | C30 H45 N5 O4 | CC[C@@H](C.... |
10 | 4LGU | ic50 = 2.1 nM | 1YH | C29 H43 N5 O4 | C[C@@H](C(.... |
11 | 3F7G | - | 389 | C27 H36 N4 O3 | C[C@@H](C(.... |
12 | 3D9T | Kd = 48 nM | ALA THR PRO PHE GLN GLU | n/a | n/a |
13 | 5M6N | - | 7H9 | C29 H41 F N5 O2 | C[C@@H]1CN.... |
14 | 5M6E | - | 7HT | C28 H37 N6 O | Cc1cnn(c1).... |
15 | 5M6F | ic50 = 220 nM | 7HU | C25 H35 N4 O2 | C[C@@H]1CN.... |
16 | 5M6M | ic50 = 44 nM | 7H8 | C28 H38 N5 O2 | C[C@@H]1CN.... |
17 | 5M6H | ic50 = 150 nM | 7J6 | C28 H38 N5 O3 | C[C@@H]1CN.... |
18 | 3HL5 | - | 9JZ | C28 H38 N6 O3 | C[C@H]1CCN.... |
19 | 2VSL | Ki = 4 nM | MAA LYS PRO PHE | n/a | n/a |
20 | 3GTA | - | 851 | C29 H36 N4 O2 S | C[C@@H](C(.... |
21 | 3GT9 | - | 516 | C29 H36 N4 O2 S | C[C@@H](C(.... |
22 | 2I3I | Ki = 0.05 uM | 618 | C25 H32 N6 O3 S | Cc1cc(n(n1.... |
23 | 3F7I | - | G13 | C28 H38 N4 O3 | C[C@@H](C(.... |
24 | 1XB0 | - | ALA VAL PRO ILE ALA GLN LYS | n/a | n/a |
25 | 3CM2 | Ki = 340 nM | X23 | C28 H37 N5 O3 | CC[C@@H](C.... |
26 | 4WVU | ic50 = 1.97 uM | MAA VAL 3V8 PHE HOX | n/a | n/a |
27 | 4WVT | ic50 = 4.87 uM | MAA PHE PRO PHE PHE 3V7 | n/a | n/a |
28 | 4WVS | ic50 = 0.54 uM | MAA LPH PRO PHE 4LZ | n/a | n/a |
29 | 5C7A | - | 4YE | C15 H22 N3 O | C[C@@H]1CN.... |
30 | 5C3K | ic50 = 110 uM | 4XF | C8 H13 N4 O | C[C@@H](C(.... |
31 | 5C7D | ic50 = 7.7 uM | 4YF | C14 H20 Cl N4 O | C[C@@H]1CN.... |
32 | 5C83 | ic50 = 0.16 uM | 4YN | C25 H35 N4 O2 | C[C@@H]1CN.... |
33 | 5C84 | ic50 = 0.64 uM | 4YL | C18 H28 Cl N4 O2 | C[C@@H]1CN.... |
34 | 5C0K | ic50 = 1200 uM | 4WK | C8 H18 N3 O2 | C[C@@H](C(.... |
35 | 5C7C | ic50 = 5.5 uM | 4YC | C17 H25 Cl N3 O | C[C@@H]1CN.... |
36 | 3UW4 | Ki = 0.017 uM | MAA CHG PRO 0DQ | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 389 | 1 | 1 |
2 | 44U | 0.45977 | 0.867925 |
3 | ALA VAL PRO ILE | 0.443182 | 0.818182 |
4 | SER VAL PRO ILE | 0.43956 | 0.754098 |
5 | ALA VAL PRO ALA | 0.435294 | 0.830189 |
6 | ALA VAL PRO ILE ALA GLN LYS | 0.414894 | 0.849057 |
7 | GLU PTR LEU GLY LEU ASP VAL PRO VAL | 0.408163 | 0.789474 |
8 | TRP ASP ILE PRO PHE | 0.403846 | 0.793103 |
9 | LXW | 0.4 | 0.849057 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 419 | 0.8990 |