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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 39 families. | |||||
1 | 2GSQ | - | GBI | C17 H22 I N3 O6 S | c1cc(cc(c1.... |
2 | 1GSQ | - | 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 | 1M0U | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
2 | 2ON5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
3 | 1OE7 | Kd = 9 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
4 | 2CAQ | Kd = 285 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
5 | 2C80 | Kd = 4.7 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
6 | 2CA8 | Kd = 22 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 2F8F | Kd = 21 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 1OE8 | Kd = 9 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
9 | 2GSQ | - | GBI | C17 H22 I N3 O6 S | c1cc(cc(c1.... |
10 | 1GSQ | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
11 | 5H5L | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
12 | 5YWX | Kd = 0.14 nM | 93C | C20 H17 N5 O2 | c1ccnc(c1).... |
13 | 2VD1 | ic50 = 0.138 uM | D28 | C17 H13 F N2 O3 S | Cc1cc(ccc1.... |
14 | 4EC0 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
15 | 5AIX | Kd = 0.012 uM | KRX | C20 H22 F3 N3 O2 | COc1cccc(c.... |
16 | 2CVD | Kd = 0.8 uM | HQL | C22 H27 N5 O | c1ccc(cc1).... |
17 | 3VI7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
18 | 4EDY | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
19 | 4EE0 | - | GSF | C10 H17 N3 O8 S | C(CC(=O)N[.... |
20 | 5AIS | Kd = 0.57 uM | CWC | C19 H22 N4 O | CN(C)CCCC(.... |
21 | 2VCX | ic50 = 0.021 uM | D26 | C12 H9 N3 S | c1ccc(cc1).... |
22 | 6W8H | ic50 = 9.4 nM | TJG | C21 H27 N3 O2 | CC(C)(C1CC.... |
23 | 3VI5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
24 | 5AIV | Kd = 0.65 uM | M1W | C15 H16 N4 O3 | COCCCNC(=O.... |
25 | 1V40 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
26 | 1IYI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
27 | 6W58 | ic50 = 3.9 nM | SWS | C21 H28 N4 O2 | CC(C)(C1CC.... |
28 | 2VCW | ic50 = 890 uM | ZZA | C10 H8 N2 O2 | c1ccc(cc1).... |
29 | 2VCZ | - | VC3 | C9 H7 N3 O2 | c1cc(ccc1c.... |
30 | 4EDZ | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
31 | 3EE2 | ic50 ~ 65 uM | NZO | C14 H11 N3 O3 S | COC(=O)Nc1.... |
32 | 1IYH | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
33 | 2VD0 | ic50 = 11.6 uM | D27 | C18 H17 N O5 | COc1ccc(cc.... |
34 | 6N4E | ic50 = 9.9 nM | KCD | C20 H24 F2 N2 O3 | CC(C)(C1CC.... |
35 | 2VCQ | ic50 = 0.92 uM | D25 | C12 H9 N3 O | c1ccc(cc1).... |
36 | 1Q4J | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
37 | 1ZL9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
38 | 3W8S | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
39 | 6N69 | ic50 = 220000 nM | KDV | C10 H6 N2 | c1ccc2c(c1.... |
40 | 1PD2 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GDN | 1 | 1 |
2 | GTB | 0.616279 | 0.887097 |
3 | 1R4 | 0.595506 | 0.873016 |
4 | GNB | 0.56383 | 0.875 |
5 | GTD | 0.549451 | 0.875 |
6 | GSB | 0.505618 | 0.629032 |
7 | GSO | 0.5 | 0.619048 |
8 | GVX | 0.494845 | 0.615385 |
9 | GIP | 0.494737 | 0.714286 |
10 | TGG | 0.494118 | 0.612903 |
11 | GBP | 0.489583 | 0.714286 |
12 | GBI | 0.489362 | 0.606061 |
13 | P9H | 0.489362 | 0.645161 |
14 | GPR | 0.474227 | 0.666667 |
15 | GPS | 0.474227 | 0.666667 |
16 | BYG | 0.440678 | 0.734177 |
17 | LZ6 | 0.433962 | 0.647059 |
18 | GAZ | 0.409524 | 0.614286 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 2gsq.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2gsq.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 2gsq.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 2gsq.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |