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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 | TDI | 1 | 1 |
2 | 4F0 | 1 | 1 |
3 | C1Y | 0.728571 | 0.933333 |
4 | BIG | 0.723684 | 0.903226 |
5 | OS2 | 0.72 | 0.9 |
6 | GMD | 0.701299 | 0.857143 |
7 | 4EH | 0.696203 | 0.857143 |
8 | 2EL | 0.683544 | 0.818182 |
9 | 4CT | 0.683544 | 0.818182 |
10 | DF9 | 0.675 | 0.915254 |
11 | OS3 | 0.666667 | 0.870968 |
12 | HCE | 0.650602 | 0.84375 |
13 | 3QA | 0.614458 | 0.818182 |
14 | OS6 | 0.561224 | 0.823529 |
15 | OS5 | 0.514286 | 0.80597 |
16 | AGV | 0.512821 | 0.80303 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HJ1 | 0.9086 |
2 | B5A | 0.9007 |
3 | MTA | 0.8988 |
4 | MTI | 0.8968 |
5 | CWP | 0.8964 |
6 | MTM | 0.8936 |
7 | MTH | 0.8930 |
8 | C4F | 0.8921 |
9 | DIH | 0.8903 |
10 | FMC | 0.8888 |
11 | MQS | 0.8848 |
12 | BC3 | 0.8796 |
13 | 6U5 | 0.8787 |
14 | NOS | 0.8787 |
15 | IM5 | 0.8786 |
16 | 5P7 | 0.8758 |
17 | ADN | 0.8740 |
18 | RNP | 0.8734 |
19 | MDR | 0.8729 |
20 | 1Q4 | 0.8721 |
21 | 4EZ | 0.8719 |
22 | TAL | 0.8688 |
23 | GA2 | 0.8682 |
24 | 3DH | 0.8663 |
25 | V30 | 0.8662 |
26 | GNG | 0.8654 |
27 | 3L1 | 0.8645 |
28 | FMB | 0.8598 |
29 | 5N5 | 0.8568 |
30 | AMP | 0.8553 |
This union binding pocket(no: 2) in the query (biounit: 4wkc.bio1) has 50 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |