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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 2XQ0 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3FTW | - | 11X | C12 H12 N2 | c1ccc(cc1).... |
2 | 3FUK | ic50 = 966 uM | 58Z | C16 H20 N2 O3 | c1cc2c(cc[.... |
3 | 3FU6 | ic50 = 106 uM | 80G | C11 H11 N S | c1cc(sc1)c.... |
4 | 6END | ic50 = 0.133 uM | BGK | C13 H8 N2 O2 S | c1cc2c(nc1.... |
5 | 3FUI | ic50 = 0.157 uM | 812 | C18 H22 N2 O | c1ccc(cc1).... |
6 | 3FU5 | ic50 = 75.2 uM | 492 | C9 H9 N S2 | c1cc(sc1)c.... |
7 | 2R59 | Ki = 6.5 nM | PH0 | C27 H31 N2 O5 P | c1ccc(cc1).... |
8 | 5N3W | ic50 = 0.5 uM | 8KW | C15 H16 O3 | COc1cc(cc(.... |
9 | 3CHP | ic50 = 5400 nM | 4BO | C17 H18 N2 O4 | c1ccc(cc1).... |
10 | 4L2L | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
11 | 1HS6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
12 | 6ENB | - | PRO GLY PRO | n/a | n/a |
13 | 3B7T | - | ARG ALA ARG | n/a | n/a |
14 | 3B7R | Ki = 20 nM | BIR | C21 H27 N2 O5 P | C[C@@H](C(.... |
15 | 3FUN | ic50 = 0.189 uM | 798 | C22 H21 N O2 S | c1cc(ccc1c.... |
16 | 3FTX | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
17 | 5NI4 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
18 | 3CHR | ic50 = 61 nM | 4BS | C17 H20 N2 O2 | c1ccc(cc1).... |
19 | 3B7S | - | ARG SER ARG | n/a | n/a |
20 | 2VJ8 | Ki = 0.002 uM | HA2 | C22 H28 N2 O5 | c1ccc(cc1).... |
21 | 3FUH | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
22 | 5AEN | ic50 = 0.06 uM | DP8 | C16 H19 N O2 | CN(C)CCOc1.... |
23 | 4MS6 | - | 28T | C13 H20 N2 O4 | C1C[C@H](N.... |
24 | 3FUE | ic50 = 1510 uM | 11S | C8 H6 Cl N | c1cc2c(cc[.... |
25 | 3FH8 | ic50 = 180 nM | 27P | C19 H23 N O | c1ccc(cc1).... |
26 | 5BPP | ic50 = 15.86 uM | A4Z | C12 H17 N O3 | CCCCOc1ccc.... |
27 | 3FTZ | - | 848 | C12 H12 N2 O | c1ccc(c(c1.... |
28 | 5NI6 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
29 | 3FTV | ic50 = 1667 uM | 11X | C12 H12 N2 | c1ccc(cc1).... |
30 | 3CHQ | ic50 = 20 nM | 4BQ | C18 H20 N2 O4 | c1ccc(cc1).... |
31 | 3FUL | ic50 = 199 uM | 52D | C18 H20 N2 O2 | c1cc(ccc1C.... |
32 | 3FTS | ic50 = 212 uM | STL | C14 H12 O3 | c1cc(ccc1C.... |
33 | 3FHE | - | 28P | C20 H25 N O3 | C[N@@](CCC.... |
34 | 6ENC | ic50 = 0.019 uM | BGW | C20 H20 N2 O3 S | c1ccc2c(c1.... |
35 | 3FUM | ic50 = 170 uM | 80A | C18 H22 N2 O2 | c1cc(ccc1[.... |
36 | 3B7U | - | KEL | C14 H18 N2 O5 | C[C@@H](C(.... |
37 | 3FTY | ic50 = 619 uM | 3IP | C12 H12 N2 O | c1ccc(cc1).... |
38 | 3FTU | ic50 = 247 uM | RE2 | C14 H14 O3 | c1cc(ccc1C.... |
39 | 3FH7 | Kd = 25 nM | 25P | C21 H23 Cl N O4 | c1cc(ccc1O.... |
40 | 3FUJ | ic50 = 234 uM | 00G | C14 H14 N2 O | c1ccn(c1)C.... |
41 | 3FU0 | ic50 = 5308 uM | 22F | C12 H8 F N O | c1cc(ccc1C.... |
42 | 3FH5 | ic50 = 87 nM | 24P | C18 H21 N O | c1ccc(cc1).... |
43 | 3CHO | ic50 = 280 nM | 4BG | C15 H16 N2 O2 | c1ccc(cc1).... |
44 | 3FUD | ic50 > 2000 uM | 692 | C12 H13 N S | CNCc1ccccc.... |
45 | 3FU3 | ic50 = 1443 uM | 92G | C9 H8 N2 O S | c1cc(ccc1c.... |
46 | 4MKT | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
47 | 5NI2 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
48 | 1GW6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
49 | 4GAA | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
50 | 2XQ0 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BES | 1 | 1 |
2 | D50 | 0.731343 | 0.829787 |
3 | D66 | 0.704918 | 0.886364 |
4 | PHE LEU | 0.484848 | 0.756098 |
5 | 002 | 0.481013 | 0.68 |
6 | ALA PHE | 0.460317 | 0.658537 |
7 | ING | 0.433333 | 0.636364 |
8 | ACE LEU PHE | 0.428571 | 0.72093 |
9 | LEU SER PRO ASP SER PHE LEU ASN ASP | 0.421053 | 0.755556 |
10 | ALA LEU ASP LEU PHE | 0.421053 | 0.767442 |
11 | SFK | 0.41791 | 0.697674 |
12 | 7K0 | 0.411765 | 0.616667 |
13 | BWX | 0.410959 | 0.756098 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | N4N | 0.8537 |
This union binding pocket(no: 1) in the query (biounit: 2xq0.bio1) has 15 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6SBR | L5E | 20.2532 |
2 | 5AB0 | 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN | 21.2025 |
3 | 2ZXG | S23 | 28.9557 |