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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 4 families. | |||||
1 | 3DF9 | - | DF9 | C19 H23 N5 O S | c1ccc(cc1).... |
2 | 4F1W | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
3 | 1Y6Q | Ki = 2 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
4 | 4YML | Ki = 4.5 nM | 4F0 | C13 H19 N5 O S | CSC[C@@H]1.... |
5 | 1NC3 | Ki = 10 uM | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
6 | 4WKC | Ki = 0.21 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
7 | 1JYS | Ki = 300 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
8 | 4F2W | Ki = 5 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
9 | 1NC1 | Ki = 0.75 uM | MTH | C12 H16 N4 O3 S | CSC[C@@H]1.... |
10 | 1Z5N | Ki = 300 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
11 | 4F2P | Ki = 5 pM | 2EL | C16 H25 N5 O3 S | c1c(c2c([n.... |
12 | 1Y6R | Ki = 77 pM | MTM | C12 H19 N5 O2 S | CSC[C@@H]1.... |
13 | 4F3C | Ki = 1.5 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
14 | 4F3K | Ki = 69 pM | HCE | C16 H24 N6 O3 S | c1c(c2c([n.... |
15 | 1Z5O | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
16 | 4X24 | Ki = 166 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
17 | 3DP9 | Kd = 208 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
18 | 4WKB | Ki = 2.7 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3DF9 | - | DF9 | C19 H23 N5 O S | c1ccc(cc1).... |
2 | 4F1W | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
3 | 1Y6Q | Ki = 2 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
4 | 4YML | Ki = 4.5 nM | 4F0 | C13 H19 N5 O S | CSC[C@@H]1.... |
5 | 1NC3 | Ki = 10 uM | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
6 | 4WKC | Ki = 0.21 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
7 | 1JYS | Ki = 300 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
8 | 4F2W | Ki = 5 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
9 | 1NC1 | Ki = 0.75 uM | MTH | C12 H16 N4 O3 S | CSC[C@@H]1.... |
10 | 1Z5N | Ki = 300 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
11 | 4F2P | Ki = 5 pM | 2EL | C16 H25 N5 O3 S | c1c(c2c([n.... |
12 | 1Y6R | Ki = 77 pM | MTM | C12 H19 N5 O2 S | CSC[C@@H]1.... |
13 | 4F3C | Ki = 1.5 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
14 | 4F3K | Ki = 69 pM | HCE | C16 H24 N6 O3 S | c1c(c2c([n.... |
15 | 1Z5O | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
16 | 1ZOS | Ki = 1 uM | MTM | C12 H19 N5 O2 S | CSC[C@@H]1.... |
17 | 4WKP | - | 3QA | C17 H27 N5 O3 S | c1c(c2c([n.... |
18 | 6DYV | Kd = 0.026 nM | OS3 | C17 H23 N5 O S | C#CCCCSC[C.... |
19 | 4YNB | Ki = 0.043 nM | 4EH | C16 H19 N7 O S | c1cnc(cn1).... |
20 | 4FFS | Kd = 36 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
21 | 6DYY | Kd = 0.028 nM | OS6 | C21 H32 N8 O S | CCCCn1cc(n.... |
22 | 3NM6 | - | TRS | C4 H12 N O3 | C(C(CO)(CO.... |
23 | 4WKN | Ki = 0.19 nM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
24 | 4OY3 | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
25 | 5KB3 | Kd = 570 pM | 4CT | C18 H20 Cl N5 O S | c1cc(ccc1S.... |
26 | 4YO8 | Ki = 0.03 nM | 4EZ | C14 H23 N5 O | CCCCCCN(Cc.... |
27 | 4P54 | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
28 | 3NM5 | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
29 | 4WKO | Ki = 0.34 nM | GMD | C16 H25 N5 O2 S | c1c(c2c([n.... |
30 | 6DYW | Kd = 0.036 nM | OS5 | C24 H30 N8 O S | c1ccc(cc1).... |
31 | 6DYU | Kd = 0.055 nM | OS2 | C15 H19 N5 O S | C#CCSC[C@H.... |
32 | 4OJT | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
33 | 4X24 | Ki = 166 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
34 | 3DP9 | Kd = 208 pM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
35 | 4WKB | Ki = 2.7 pM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
36 | 4BMZ | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
37 | 4BMX | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
38 | 3BL6 | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
39 | 6AYR | Ki = 4.1 nM | BIG | C16 H25 N5 O S | CCCCSC[C@H.... |
40 | 6AYQ | Ki = 6.5 nM | TDI | C13 H19 N5 O S | CSC[C@H]1C.... |
41 | 6AYO | Ki = 5.1 nM | C1Y | C14 H21 N5 O | CCC[C@H]1C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | HCE | 1 | 1 |
2 | GMD | 0.697674 | 0.888889 |
3 | BIG | 0.697674 | 0.846154 |
4 | 2EL | 0.681818 | 0.876923 |
5 | OS3 | 0.666667 | 0.873016 |
6 | OS2 | 0.655172 | 0.870968 |
7 | 4F0 | 0.650602 | 0.84375 |
8 | TDI | 0.650602 | 0.84375 |
9 | 4EH | 0.619565 | 0.830769 |
10 | DF9 | 0.619565 | 0.885246 |
11 | 4CT | 0.608696 | 0.794118 |
12 | C1Y | 0.6 | 0.84375 |
13 | 3QA | 0.568421 | 0.876923 |
14 | OS6 | 0.555556 | 0.8 |
15 | OS5 | 0.526316 | 0.835821 |
16 | AGV | 0.430108 | 0.861538 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SAH | 0.9148 |
This union binding pocket(no: 2) in the query (biounit: 4wkc.bio1) has 50 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |