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- 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 | 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 | 1AQW | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
19 | 1PGT | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
20 | 3KM6 | - | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
21 | 3PGT | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
22 | 2A2R | Ka = 3300 M^-1 | GSN | C10 H14 N4 O7 S | C(CC(=O)N[.... |
23 | 1MD4 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
24 | 4GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
25 | 3GSS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
26 | 18GS | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
27 | 1PX6 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
28 | 3DGQ | ic50 = 12 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
29 | 9GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
30 | 3DD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
31 | 1AQV | - | 0HG | C17 H23 Br N3 O6 S | c1cc(ccc1C.... |
32 | 6AP9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
33 | 5JCW | - | GVX | C19 H26 N4 O6 S2 | c1ccc(cc1).... |
34 | 3IE3 | Kd = 0.21 uM | N11 | C12 H15 N3 O4 S | c1cc(c2c(c.... |
35 | 5GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
36 | 6GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
37 | 1MD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
38 | 8GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
39 | 6LLX | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
40 | 5J41 | Ki = 199 uM | 3LF GSH | n/a | n/a |
41 | 1PX7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
42 | 1GLQ | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
43 | 2GLR | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
44 | 1GLP | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
45 | 1GSY | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
46 | 1B4P | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
47 | 1YJ6 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
48 | 1XW6 | Kd = 2.4 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
49 | 1TU7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
50 | 3CRU | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
51 | 1GNE | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
52 | 1DUG | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
53 | 1UA5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
54 | 1M9A | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
55 | 3CRT | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
56 | 1M99 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
57 | 2GST | Ki = 0.85 uM | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
58 | 5FWG | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
59 | 6GST | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
60 | 3FYG | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
61 | 3GST | Ki = 0.19 uM | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
62 | 5GST | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
63 | 6GSU | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
64 | 1MTC | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
65 | 6GSV | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
66 | 6GSW | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
67 | 4GST | - | GTD | C16 H20 N6 O12 S | C1=C(C(C(=.... |
68 | 6GSX | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
69 | 1YKC | - | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
70 | 2C4J | - | GSO | C18 H25 N3 O7 S | c1ccc(cc1).... |
71 | 3GUR | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
72 | 2AB6 | - | GSM | C11 H19 N3 O6 S | CSC[C@@H](.... |
73 | 1HNA | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
74 | 1XW5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
75 | 5AN1 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
76 | 4WR5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
77 | 4WR4 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
78 | 3ISO | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
79 | 4L5O | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
80 | 4L5L | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
81 | 2GSR | Ki = 4 uM | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
82 | 2FHE | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
83 | 1GSU | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GTD | 1 | 1 |
2 | GTB | 0.568182 | 0.825397 |
3 | GDS | 0.552632 | 0.603175 |
4 | GDN | 0.549451 | 0.875 |
5 | 1R4 | 0.532609 | 0.8125 |
6 | HGD | 0.531646 | 0.603175 |
7 | GPS | 0.526882 | 0.61194 |
8 | GPR | 0.526882 | 0.61194 |
9 | GSB | 0.511364 | 0.622951 |
10 | GSO | 0.505618 | 0.612903 |
11 | GNB | 0.505155 | 0.815385 |
12 | TGG | 0.5 | 0.633333 |
13 | GSH | 0.480519 | 0.6 |
14 | P9H | 0.478723 | 0.639344 |
15 | GIP | 0.46875 | 0.661972 |
16 | GBP | 0.463918 | 0.661972 |
17 | GVX | 0.454545 | 0.609375 |
18 | BYG | 0.408333 | 0.753247 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 3ie3.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 47.5248 |
2 | 6N69 | GSH | 47.5248 |
This union binding pocket(no: 2) in the query (biounit: 3ie3.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 47.5248 |
2 | 6N69 | GSH | 47.5248 |
This union binding pocket(no: 3) in the query (biounit: 3ie3.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 47.5248 |
2 | 6N69 | GSH | 47.5248 |
This union binding pocket(no: 4) in the query (biounit: 3ie3.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 47.5248 |
2 | 6N69 | GSH | 47.5248 |