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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 39 families. | |||||
1 | 6ZJC | ic50 = 9.6 uM | QLT | C6 H15 Br Sn | CC[Sn](CC).... |
2 | 6ZJ9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
3 | 3IK7 | - | BOB | C19 H35 N3 O8 S | CCCCC[C@H].... |
4 | 3L0H | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
5 | 1USB | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
6 | 2WJU | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 3IK9 | - | BOB | C19 H35 N3 O8 S | CCCCC[C@H].... |
8 | 2R3X | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
9 | 1TDI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
10 | 2VCV | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
11 | 3KTL | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
12 | 1K3L | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
13 | 6YAW | - | P9H | C19 H25 N3 O7 S | c1ccc(cc1).... |
14 | 1PL2 | - | ABY | C17 H25 N3 O5 S | COc1ccc(cc.... |
15 | 1K3Y | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
16 | 4ACS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
17 | 3I69 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
18 | 3I6A | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
19 | 1PKW | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
20 | 6ATR | - | BWS | C10 H17 N3 O6 | C[C@@H](C(.... |
21 | 1GSE | ic50 ~ 1.8 uM | GSH EAA | n/a | n/a |
22 | 5JCU | - | GVX | C19 H26 N4 O6 S2 | c1ccc(cc1).... |
23 | 1PL1 | - | ABY | C17 H25 N3 O5 S | COc1ccc(cc.... |
24 | 4HJ2 | - | LZ6 | C24 H35 Cl N4 O8 S | c1cc(ccc1C.... |
25 | 1AGS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
26 | 6ATO | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
27 | 1YDK | Kd = 1.3 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
28 | 2VCT | - | ASD | C19 H26 O2 | C[C@]12CCC.... |
29 | 1EV9 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
30 | 1EV4 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
31 | 1F3A | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
32 | 1F3B | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
33 | 1ML6 | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
34 | 1VF2 | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
35 | 1VF1 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
36 | 1VF3 | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 18 families. | |||||
1 | 6ZJC | ic50 = 9.6 uM | QLT | C6 H15 Br Sn | CC[Sn](CC).... |
2 | 3L0H | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
3 | 1USB | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
4 | 2WJU | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
5 | 3IK9 | - | BOB | C19 H35 N3 O8 S | CCCCC[C@H].... |
6 | 2R3X | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
7 | 1PKW | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 6ATR | - | BWS | C10 H17 N3 O6 | C[C@@H](C(.... |
9 | 1GSE | ic50 ~ 1.8 uM | GSH EAA | n/a | n/a |
10 | 5JCU | - | GVX | C19 H26 N4 O6 S2 | c1ccc(cc1).... |
11 | 1PL1 | - | ABY | C17 H25 N3 O5 S | COc1ccc(cc.... |
12 | 4HJ2 | - | LZ6 | C24 H35 Cl N4 O8 S | c1cc(ccc1C.... |
13 | 1AGS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
14 | 6ATO | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
15 | 1YDK | Kd = 1.3 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
16 | 2VCT | - | ASD | C19 H26 O2 | C[C@]12CCC.... |
17 | 1EV4 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
18 | 1F3A | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
19 | 1F3B | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
20 | 1ML6 | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
21 | 1VF2 | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
22 | 1VF3 | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GVX | 1 | 1 |
2 | GSB | 0.611765 | 0.866667 |
3 | GSO | 0.568182 | 0.847826 |
4 | GS8 | 0.544304 | 0.692308 |
5 | AHE | 0.530864 | 0.765957 |
6 | GDS | 0.525 | 0.755102 |
7 | HGD | 0.52439 | 0.755102 |
8 | P9H | 0.521277 | 0.888889 |
9 | GBI | 0.521277 | 0.78 |
10 | GSM | 0.518519 | 0.75 |
11 | 48T | 0.515464 | 0.795918 |
12 | GTB | 0.510638 | 0.639344 |
13 | GDN | 0.494845 | 0.615385 |
14 | GPR | 0.489796 | 0.754717 |
15 | GPS | 0.489796 | 0.754717 |
16 | 1R4 | 0.479592 | 0.629032 |
17 | TGG | 0.477273 | 0.804348 |
18 | GTS | 0.46988 | 0.612903 |
19 | GIP | 0.464646 | 0.688525 |
20 | GBP | 0.46 | 0.688525 |
21 | 0HH | 0.457447 | 0.711538 |
22 | GSH | 0.45679 | 0.8 |
23 | GNB | 0.456311 | 0.66129 |
24 | GTD | 0.454545 | 0.609375 |
25 | LZ6 | 0.448598 | 0.727273 |
26 | BOB | 0.435644 | 0.716981 |
27 | GSF | 0.430233 | 0.637931 |
28 | VWW | 0.428571 | 0.787234 |
29 | L9X | 0.425743 | 0.603175 |
30 | ESG | 0.425743 | 0.603175 |
31 | TS4 | 0.4 | 0.698113 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GTX | 0.8879 |
This union binding pocket(no: 1) in the query (biounit: 1ydk.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1ydk.bio1) has 27 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |