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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 | 1AQX | - | GTD | C16 H20 N6 O12 S | C1=C(C(C(=.... |
2 | 13GS | Ki = 24 uM | SAS | C18 H14 N4 O5 S | c1ccnc(c1).... |
3 | 17GS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
4 | 2A2S | Ka = 3300 M^-1 | GSN | C10 H14 N4 O7 S | C(CC(=O)N[.... |
5 | 3CSH | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
6 | 1KBN | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 1LBK | Kd = 668 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 2PGT | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
9 | 12GS | - | 0HH | C19 H35 N3 O6 S | CCCCCCCCCS.... |
10 | 19GS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
11 | 3CSJ | - | CBL | C14 H19 Cl2 N O2 | c1cc(ccc1C.... |
12 | 3GUS | Kd = 0.9 uM | N11 | C12 H15 N3 O4 S | c1cc(c2c(c.... |
13 | 3CSI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
14 | 10GS | Ki = 0.4 uM | VWW | C23 H27 N3 O6 S | c1ccc(cc1).... |
15 | 3HJO | - | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
16 | 4PGT | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
17 | 2J9H | Ki = 410 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
18 | 11GS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
19 | 2GSS | Ki = 11.5 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
20 | 7GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
21 | 1AQW | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
22 | 1PGT | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
23 | 3KM6 | - | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
24 | 3PGT | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
25 | 2A2R | Ka = 3300 M^-1 | GSN | C10 H14 N4 O7 S | C(CC(=O)N[.... |
26 | 1MD4 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
27 | 4GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
28 | 3GSS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
29 | 18GS | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
30 | 1PX6 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
31 | 3DGQ | ic50 = 12 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
32 | 9GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
33 | 3DD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
34 | 1AQV | - | 0HG | C17 H23 Br N3 O6 S | c1cc(ccc1C.... |
35 | 6AP9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
36 | 5JCW | - | GVX | C19 H26 N4 O6 S2 | c1ccc(cc1).... |
37 | 3IE3 | Kd = 0.21 uM | N11 | C12 H15 N3 O4 S | c1cc(c2c(c.... |
38 | 5GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
39 | 6GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
40 | 1MD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
41 | 8GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
42 | 6LLX | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
43 | 5J41 | Ki = 199 uM | 3LF GSH | n/a | n/a |
44 | 1PX7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
45 | 1GLQ | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
46 | 2GLR | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
47 | 3O76 | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
48 | 1GLP | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
49 | 1GSY | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
50 | 2GSR | Ki = 4 uM | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
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 | GTB | 1 | 1 |
2 | GSB | 0.746667 | 0.714286 |
3 | 1R4 | 0.695122 | 0.982456 |
4 | GNB | 0.655172 | 0.916667 |
5 | GBI | 0.650602 | 0.683333 |
6 | AHE | 0.616438 | 0.637931 |
7 | GDN | 0.616279 | 0.887097 |
8 | 0HG | 0.571429 | 0.7 |
9 | GTD | 0.568182 | 0.825397 |
10 | GDS | 0.567568 | 0.633333 |
11 | GS8 | 0.567568 | 0.612903 |
12 | GSM | 0.56 | 0.627119 |
13 | GSO | 0.552941 | 0.701754 |
14 | HGD | 0.545455 | 0.633333 |
15 | ABY | 0.517241 | 0.650794 |
16 | TGG | 0.512195 | 0.637931 |
17 | GVX | 0.510638 | 0.639344 |
18 | VWW | 0.505618 | 0.655172 |
19 | P9H | 0.505495 | 0.672414 |
20 | 48T | 0.5 | 0.666667 |
21 | GIP | 0.494624 | 0.742424 |
22 | GSH | 0.493333 | 0.631579 |
23 | GBP | 0.489362 | 0.742424 |
24 | LZ6 | 0.475248 | 0.725806 |
25 | GPR | 0.473684 | 0.615385 |
26 | GPS | 0.473684 | 0.615385 |
27 | BYG | 0.439655 | 0.692308 |
28 | HCG | 0.402439 | 0.62069 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GTX | 0.9218 |
This union binding pocket(no: 1) in the query (biounit: 3o76.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3W8S | GSH | 43.6893 |
2 | 2ON5 | GSH | 44.6602 |
3 | 2ON5 | GSH | 44.6602 |
4 | 2ON5 | GSH | 44.6602 |
5 | 2ON5 | GSH | 44.6602 |
6 | 5YWX | 93C | 46.9697 |
7 | 5YWX | GSH | 46.9697 |
8 | 5YWX | GSH | 46.9697 |
9 | 5YWX | 93C | 46.9697 |
10 | 5YWX | 93C | 46.9697 |
11 | 5YWX | GSH | 46.9697 |
12 | 5YWX | 93C | 46.9697 |
13 | 5YWX | GSH | 46.9697 |
14 | 6N69 | GSH | 50 |
15 | 6N69 | GSH | 50 |