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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 | 2SK | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 9JT | 0.8974 |
2 | LR2 | 0.8970 |
3 | UAY | 0.8911 |
4 | CBE | 0.8862 |
5 | H35 | 0.8845 |
6 | B5A | 0.8818 |
7 | 12R | 0.8809 |
8 | 3IP | 0.8733 |
9 | 848 | 0.8730 |
10 | CMG | 0.8706 |
11 | QC1 | 0.8668 |
12 | DE7 | 0.8663 |
13 | PMP | 0.8657 |
14 | MW5 | 0.8632 |
15 | 4K2 | 0.8627 |
16 | 56N | 0.8617 |
17 | FUZ | 0.8607 |
18 | G6P | 0.8587 |
19 | 1Q4 | 0.8585 |
20 | 11X | 0.8571 |
21 | 9E3 | 0.8565 |
22 | 2AN | 0.8564 |
23 | ZEA | 0.8546 |
This union binding pocket(no: 1) in the query (biounit: 3ejr.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |