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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 | 11GS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
2 | 2GSS | Ki = 11.5 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
3 | 7GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
4 | 6ZJ9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
5 | 3IK7 | - | BOB | C19 H35 N3 O8 S | CCCCC[C@H].... |
6 | 1TDI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 2VCV | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 3KTL | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
9 | 1K3L | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
10 | 6YAW | - | P9H | C19 H25 N3 O7 S | c1ccc(cc1).... |
11 | 1PL2 | - | ABY | C17 H25 N3 O5 S | COc1ccc(cc.... |
12 | 1K3Y | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
13 | 4ACS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
14 | 3I69 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
15 | 3I6A | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
16 | 3O76 | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
17 | 1TU8 | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
18 | 2AAW | Ki = 35 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
19 | 1EV9 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
20 | 1U3I | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
21 | 1VF1 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BOB | 1 | 1 |
2 | GSM | 0.578947 | 0.77551 |
3 | 0HH | 0.55814 | 0.916667 |
4 | AHE | 0.551282 | 0.755102 |
5 | TGG | 0.548781 | 0.791667 |
6 | GS8 | 0.545455 | 0.654545 |
7 | GDS | 0.545455 | 0.745098 |
8 | HGD | 0.525 | 0.711538 |
9 | LTX | 0.504673 | 0.958333 |
10 | GSH | 0.493506 | 0.75 |
11 | P9H | 0.489362 | 0.76 |
12 | GSO | 0.483516 | 0.72549 |
13 | ESG | 0.46875 | 0.650794 |
14 | L9X | 0.46875 | 0.650794 |
15 | GSB | 0.456522 | 0.705882 |
16 | 48T | 0.44 | 0.685185 |
17 | GTX | 0.43956 | 0.897959 |
18 | GVX | 0.435644 | 0.716981 |
19 | GBI | 0.428571 | 0.642857 |
20 | GPR | 0.415842 | 0.655172 |
21 | GPS | 0.415842 | 0.655172 |
22 | TS4 | 0.412371 | 0.722222 |
23 | LZ6 | 0.407407 | 0.661017 |
24 | BWS | 0.407407 | 0.765957 |
25 | HCG | 0.404762 | 0.770833 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 3ik7.bio2) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3ik7.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3ik7.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 3ik7.bio1) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |