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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 1 families. | |||||
1 | 2OW7 | ic50 = 14 uM | NK2 | C8 H15 O2 S | C1CC[S@@+].... |
2 | 3D51 | Ki = 70 uM | GOX | C6 H12 N2 O5 | C([C@@H]1[.... |
3 | 3CV5 | - | BMA MAN MAN MAN MAN | n/a | n/a |
4 | 3EJS | ic50 = 250 nM | HN5 | C20 H31 N O3 | CC(C)(C)c1.... |
5 | 3DX0 | Ki = 36 nM | MSN | C6 H13 N O3 S | CS[C@@H]1[.... |
6 | 2FYV | ic50 = 0.3 mM | W72 | C11 H21 N O9 | C1[C@H]([C.... |
7 | 3BVW | - | YZ0 MAN Z4Y NAG MAN | n/a | n/a |
8 | 3D4Z | Ki = 13 uM | GIM | C8 H13 N2 O4 | c1c[n+]2c(.... |
9 | 1TQU | ic50 ~ 7.5 mM | GHA | C9 H18 N O9 S | C1C([C@@H].... |
10 | 3DDG | Ki = 1 uM | GB7 | C14 H20 N2 O4 | CN1[C@@H](.... |
11 | 1PS3 | Ki = 5.2 mM | KIF | C8 H12 N2 O6 | C([C@@H]1[.... |
12 | 3DX2 | Ki = 150 nM | MZB | C6 H13 N O4 S | C[S@@](=O).... |
13 | 2F7O | Ki = 0.036 uM | MSN | C6 H13 N O3 S | CS[C@@H]1[.... |
14 | 3D52 | Ki = 520 uM | GHR | C13 H16 Cl N3 O6 | c1cc(ccc1N.... |
15 | 1TQV | ic50 ~ 7.5 mM | SSE | C9 H18 O9 S Se | C1[C@H]([C.... |
16 | 3EJU | ic50 = 250 nM | HN7 | C20 H29 N O4 | CC(C)(C)c1.... |
17 | 1HXK | ic50 = 400 uM | DMJ | C6 H13 N O4 | C1[C@H]([C.... |
18 | 1TQS | - | SSO | C9 H18 O9 S2 | C1[C@H]([C.... |
19 | 3CZN | - | NDG BMA MAN MAN NAG MAN MAN | n/a | n/a |
20 | 2OW6 | ic50 = 2 mM | NK1 | C8 H15 O3 S | C1C[C@@H](.... |
21 | 3BUP | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
22 | 3EJT | ic50 = 44 nM | HN6 | C20 H31 N O3 | CC(C)(C)c1.... |
23 | 3CZS | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
24 | 3DX1 | Ki = 265 uM | YHO | C5 H11 N O3 | C1[C@H]([C.... |
25 | 2F7P | Ki = 0.249 uM | 2SK | C13 H19 N O3 S | CS[C@@H]1[.... |
26 | 3EJP | Ki = 2.8 nM | HN2 | C16 H21 N O4 | c1ccc(cc1).... |
27 | 3BVV | - | YZ0 MAN Z4Y | n/a | n/a |
28 | 2F18 | ic50 = 80 uM | GB1 | C13 H20 N2 O3 | c1ccc(cc1).... |
29 | 3DX4 | Ki = 76 nM | GOO | C6 H13 N O4 | CO[C@@H]1[.... |
30 | 2F1A | ic50 = 720 uM | GB2 | C13 H20 N2 O3 | c1ccc(cc1).... |
31 | 3D4Y | Ki = 2 uM | MVL | C8 H12 N2 O4 | c1cn2c(n1).... |
32 | 3DDF | Ki = 67 uM | GB6 | C13 H18 N2 O4 | c1ccc(cc1).... |
33 | 1TQT | ic50 ~ 7.5 mM | SSD | C9 H18 O9 S2 | C1[C@H]([C.... |
34 | 3DX3 | Ki = 300 nM | YTB | C5 H11 N O4 | C1([C@H]([.... |
35 | 3BUQ | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
36 | 3EJR | Ki = 2.7 nM | HN4 | C20 H29 N O4 | CC(C)(C)c1.... |
37 | 1R34 | ic50 = 0.9 mM | LKS | C14 H20 N2 O4 S | [H]/N=C(/C.... |
38 | 3BVX | - | YZ0 MAN MAN NAG MAN | n/a | n/a |
39 | 1HWW | ic50 = 20 nM | SWA | C8 H15 N O3 | C1C[C@H]([.... |
40 | 3EJQ | Ki = 2.7 nM | HN3 | C17 H23 N O4 | Cc1ccc(cc1.... |
41 | 3D50 | Ki = 17 uM | OEV | C15 H29 N O4 | CCCCCCCCN[.... |
42 | 2F1B | ic50 = 1000 uM | GB3 | C14 H22 N2 O3 | C[C@@H]1[C.... |
43 | 1R33 | ic50 = 0.07 mM | LKA | C6 H13 N O4 S | C([C@@H]1[.... |
44 | 1TQW | ic50 ~ 7.5 mM | BLT | C9 H18 O9 S Se | C1[C@H]([C.... |
45 | 3BVT | - | Z4R MAN | n/a | n/a |
46 | 3BVU | - | Z4R MAN MAN | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 2OW7 | ic50 = 14 uM | NK2 | C8 H15 O2 S | C1CC[S@@+].... |
2 | 3D51 | Ki = 70 uM | GOX | C6 H12 N2 O5 | C([C@@H]1[.... |
3 | 3CV5 | - | BMA MAN MAN MAN MAN | n/a | n/a |
4 | 3EJS | ic50 = 250 nM | HN5 | C20 H31 N O3 | CC(C)(C)c1.... |
5 | 3DX0 | Ki = 36 nM | MSN | C6 H13 N O3 S | CS[C@@H]1[.... |
6 | 2FYV | ic50 = 0.3 mM | W72 | C11 H21 N O9 | C1[C@H]([C.... |
7 | 3BVW | - | YZ0 MAN Z4Y NAG MAN | n/a | n/a |
8 | 3D4Z | Ki = 13 uM | GIM | C8 H13 N2 O4 | c1c[n+]2c(.... |
9 | 1TQU | ic50 ~ 7.5 mM | GHA | C9 H18 N O9 S | C1C([C@@H].... |
10 | 3DDG | Ki = 1 uM | GB7 | C14 H20 N2 O4 | CN1[C@@H](.... |
11 | 1PS3 | Ki = 5.2 mM | KIF | C8 H12 N2 O6 | C([C@@H]1[.... |
12 | 3DX2 | Ki = 150 nM | MZB | C6 H13 N O4 S | C[S@@](=O).... |
13 | 2F7O | Ki = 0.036 uM | MSN | C6 H13 N O3 S | CS[C@@H]1[.... |
14 | 3D52 | Ki = 520 uM | GHR | C13 H16 Cl N3 O6 | c1cc(ccc1N.... |
15 | 1TQV | ic50 ~ 7.5 mM | SSE | C9 H18 O9 S Se | C1[C@H]([C.... |
16 | 3EJU | ic50 = 250 nM | HN7 | C20 H29 N O4 | CC(C)(C)c1.... |
17 | 1HXK | ic50 = 400 uM | DMJ | C6 H13 N O4 | C1[C@H]([C.... |
18 | 1TQS | - | SSO | C9 H18 O9 S2 | C1[C@H]([C.... |
19 | 3CZN | - | NDG BMA MAN MAN NAG MAN MAN | n/a | n/a |
20 | 2OW6 | ic50 = 2 mM | NK1 | C8 H15 O3 S | C1C[C@@H](.... |
21 | 3BUP | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
22 | 3EJT | ic50 = 44 nM | HN6 | C20 H31 N O3 | CC(C)(C)c1.... |
23 | 3CZS | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
24 | 3DX1 | Ki = 265 uM | YHO | C5 H11 N O3 | C1[C@H]([C.... |
25 | 2F7P | Ki = 0.249 uM | 2SK | C13 H19 N O3 S | CS[C@@H]1[.... |
26 | 3EJP | Ki = 2.8 nM | HN2 | C16 H21 N O4 | c1ccc(cc1).... |
27 | 3BVV | - | YZ0 MAN Z4Y | n/a | n/a |
28 | 2F18 | ic50 = 80 uM | GB1 | C13 H20 N2 O3 | c1ccc(cc1).... |
29 | 3DX4 | Ki = 76 nM | GOO | C6 H13 N O4 | CO[C@@H]1[.... |
30 | 2F1A | ic50 = 720 uM | GB2 | C13 H20 N2 O3 | c1ccc(cc1).... |
31 | 3D4Y | Ki = 2 uM | MVL | C8 H12 N2 O4 | c1cn2c(n1).... |
32 | 3DDF | Ki = 67 uM | GB6 | C13 H18 N2 O4 | c1ccc(cc1).... |
33 | 1TQT | ic50 ~ 7.5 mM | SSD | C9 H18 O9 S2 | C1[C@H]([C.... |
34 | 3DX3 | Ki = 300 nM | YTB | C5 H11 N O4 | C1([C@H]([.... |
35 | 3BUQ | - | MAN | C6 H12 O6 | C([C@@H]1[.... |
36 | 3EJR | Ki = 2.7 nM | HN4 | C20 H29 N O4 | CC(C)(C)c1.... |
37 | 1R34 | ic50 = 0.9 mM | LKS | C14 H20 N2 O4 S | [H]/N=C(/C.... |
38 | 3BVX | - | YZ0 MAN MAN NAG MAN | n/a | n/a |
39 | 1HWW | ic50 = 20 nM | SWA | C8 H15 N O3 | C1C[C@H]([.... |
40 | 3EJQ | Ki = 2.7 nM | HN3 | C17 H23 N O4 | Cc1ccc(cc1.... |
41 | 3D50 | Ki = 17 uM | OEV | C15 H29 N O4 | CCCCCCCCN[.... |
42 | 2F1B | ic50 = 1000 uM | GB3 | C14 H22 N2 O3 | C[C@@H]1[C.... |
43 | 1R33 | ic50 = 0.07 mM | LKA | C6 H13 N O4 S | C([C@@H]1[.... |
44 | 1TQW | ic50 ~ 7.5 mM | BLT | C9 H18 O9 S Se | C1[C@H]([C.... |
45 | 3BVT | - | Z4R MAN | n/a | n/a |
46 | 3BVU | - | Z4R MAN MAN | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NDG BMA MAN MAN NAG MAN MAN | 1 | 1 |
2 | NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.861702 | 0.9375 |
3 | NDG BMA MAN MAN NAG GAL NAG | 0.83 | 0.979592 |
4 | NAG NAG BMA MAN MAN NAG GAL NAG | 0.821782 | 0.979592 |
5 | NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.805825 | 1 |
6 | NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN | 0.795918 | 0.9375 |
7 | NAG BMA MAN MAN NAG GAL NAG GAL | 0.78 | 0.979592 |
8 | NAG NAG MAN MAN MAN | 0.773196 | 1 |
9 | NAG NAG BMA MAN NAG | 0.707071 | 0.979592 |
10 | YZ0 MAN MAN NAG MAN | 0.693069 | 0.938776 |
11 | NAG BMA MAN MAN MAN MAN | 0.69 | 0.9375 |
12 | BMA MAN MAN NAG GAL NAG | 0.654206 | 1 |
13 | NAG NAG BMA MAN MAN MAN MAN | 0.649123 | 0.923077 |
14 | NAG GAL NAG | 0.642105 | 1 |
15 | C4W NAG FUC BMA MAN MAN NAG GAL NAG | 0.620968 | 0.827586 |
16 | C4W NAG FUC BMA MAN MAN NAG | 0.609756 | 0.923077 |
17 | NAG GAL GAL | 0.606383 | 0.9375 |
18 | NAG GAL NAG GAL NAG GAL | 0.606061 | 0.979592 |
19 | NAG GAL NAG GAL | 0.606061 | 1 |
20 | NAG NAG BMA MAN MAN NAG NAG | 0.603448 | 0.90566 |
21 | C4W NAG FUC BMA MAN MAN NAG NAG | 0.593496 | 0.923077 |
22 | BGC GAL NAG NAG GAL GAL | 0.592593 | 1 |
23 | MAN MAN MAN NAG NAG | 0.592233 | 1 |
24 | YZ0 MAN Z4Y NAG MAN | 0.581197 | 0.884615 |
25 | NAG NAG FUL BMA MAN MAN NAG GAL | 0.577236 | 0.90566 |
26 | GDL NAG | 0.55914 | 1 |
27 | NAG GAL BGC GAL | 0.554455 | 0.9375 |
28 | NAG ASN NAG BMA MAN MAN NAG NAG | 0.552 | 0.872727 |
29 | ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG | 0.552 | 0.888889 |
30 | 1GN ACY GAL 1GN BGC ACY GAL BGC | 0.550459 | 1 |
31 | BGC GAL NAG | 0.544554 | 0.9375 |
32 | NAG GAL | 0.543478 | 0.9375 |
33 | NAG NAG NAG NAG NAG | 0.536082 | 0.979592 |
34 | NAG NAG NAG NAG NAG NAG NAG NAG | 0.536082 | 0.979592 |
35 | NAG NAG NAG NAG NAG NAG | 0.536082 | 0.979592 |
36 | NDG NAG NAG NAG NAG | 0.536082 | 0.979592 |
37 | BGC GAL GLA NGA | 0.533333 | 0.9375 |
38 | NDG GLA GLC NAG GLC RAM | 0.528926 | 0.979592 |
39 | MMA MAN NAG | 0.524752 | 0.938776 |
40 | NAG BMA MAN MAN MAN MAN MAN | 0.52381 | 0.686275 |
41 | MAN BMA MAN MAN MAN MAN MAN | 0.513761 | 0.693878 |
42 | C4W NAG FUC BMA MAN NAG | 0.512 | 0.923077 |
43 | NAG GAL FUC A2G | 0.509804 | 0.958333 |
44 | BMA Z4Y NAG | 0.509259 | 0.918367 |
45 | NDG GLA NAG GLC RAM | 0.504132 | 0.979592 |
46 | NDG NAG GLA NAG GLC RAM | 0.504132 | 0.979592 |
47 | C4W NAG FUC BMA MAN NAG GAL | 0.5 | 0.827586 |
48 | GAL NAG GAL NAG GAL | 0.5 | 1 |
49 | C4W NAG FUC BMA MAN | 0.495868 | 0.923077 |
50 | MAN AML MAN MAN MAN MAN MAN MAN MAN | 0.495575 | 0.62963 |
51 | MAN MAN MAN MAN MAN MAN MAN | 0.495327 | 0.6875 |
52 | BGC GAL NAG GAL FUC | 0.486957 | 0.958333 |
53 | MAN NAG GAL | 0.485437 | 0.9375 |
54 | GLC GAL NAG GAL FUC A2G | 0.483607 | 0.979592 |
55 | MMA MAN NAG MAN NAG NAG | 0.482143 | 0.96 |
56 | NAG GAL FUC GLA | 0.481818 | 0.958333 |
57 | BMA MAN MAN MAN MAN | 0.481132 | 0.693878 |
58 | NAG G6S | 0.480769 | 0.71875 |
59 | A2G GAL NAG | 0.476636 | 1 |
60 | BGC GAL NAG GAL | 0.476636 | 0.9375 |
61 | BMA MAN NAG | 0.47619 | 0.9375 |
62 | BGC GAL NGA | 0.475728 | 0.9375 |
63 | MAN MAN NAG | 0.471698 | 0.9 |
64 | C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG | 0.46875 | 0.786885 |
65 | KDO MAN MAN MAN MAN MAN | 0.468254 | 0.653846 |
66 | GAL NAG GAL | 0.466667 | 0.9375 |
67 | BGC BGC BGC BGC | 0.466019 | 0.6875 |
68 | NAG NAG BMA MAN | 0.464912 | 0.923077 |
69 | MMA MAN MAN | 0.464646 | 0.693878 |
70 | BGC GAL GLA NGA GAL | 0.459459 | 0.9375 |
71 | BGC GAL NAG GAL FUC FUC | 0.458333 | 0.938776 |
72 | BGC FUC GAL NAG GAL | 0.457627 | 0.958333 |
73 | BGC FUC GAL NAG | 0.45614 | 0.958333 |
74 | BMA NGT MAN MAN | 0.452174 | 0.661017 |
75 | BGC GLC GLC | 0.45 | 0.6875 |
76 | BGC GAL FUC A2G | 0.448276 | 0.958333 |
77 | C4W NAG FUC BMA | 0.445378 | 0.923077 |
78 | NAG GAL NAG GAL SIA | 0.445255 | 0.90566 |
79 | BMA MAN MAN | 0.444444 | 0.6875 |
80 | MAN NAG | 0.444444 | 0.9375 |
81 | GLC GAL NAG GAL FUC GLA | 0.442623 | 0.958333 |
82 | NDG NAG | 0.441176 | 0.979592 |
83 | NAG NAG NAG TMX | 0.440367 | 0.827586 |
84 | GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ | 0.4375 | 0.872727 |
85 | GLC GLC GLC GLC GLC | 0.432692 | 0.6875 |
86 | BGC GLC GLC GLC | 0.432692 | 0.6875 |
87 | GAL NAG | 0.431373 | 0.9375 |
88 | SN5 SN5 | 0.431373 | 0.826923 |
89 | MAN MAN MAN GLC | 0.431373 | 0.6875 |
90 | BMA MAN MAN MAN | 0.429907 | 0.714286 |
91 | OPM MAN MAN | 0.429907 | 0.618182 |
92 | MBG NAG | 0.421569 | 0.938776 |
93 | A2G NAG | 0.421569 | 1 |
94 | BGC GAL NGA GAL | 0.418182 | 0.9375 |
95 | MBG A2G | 0.417476 | 0.938776 |
96 | NAG FUC GAL FUC A2G | 0.416667 | 0.979592 |
97 | NAG GAL FUC FUC A2G | 0.416667 | 0.979592 |
98 | GYP GZL NAG | 0.415254 | 0.884615 |
99 | NAG GAL UNU | 0.412281 | 0.94 |
100 | NAG NAG BMA | 0.410714 | 0.923077 |
101 | AMU NAG | 0.410714 | 0.96 |
102 | BGC GAL GLA | 0.41 | 0.6875 |
103 | NGA THR GAL NAG | 0.409836 | 0.941176 |
104 | GAL FUC A2G | 0.409091 | 0.958333 |
105 | TVD GAL | 0.405941 | 0.979592 |
106 | GAL 2NA NAG | 0.404762 | 0.833333 |
107 | BGC FUC GAL FUC A2G | 0.403361 | 0.938776 |
108 | BMA BMA BMA BMA GLA | 0.401869 | 0.6875 |
109 | NAG GAL FUC FUC | 0.401786 | 0.938776 |
110 | NDG FUC GAL FUC | 0.401786 | 0.938776 |
111 | A2G THR GAL NAG | 0.401639 | 0.941176 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 3ejr.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |