- Navigate
- Expand All | Collapse All
- Receptor | Ligand | View in 3D
- Family: 90% | 70% | 50% | site
- External Links
- |
- Download
- 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 | MTA | 0.9356 |
2 | MTM | 0.9345 |
3 | MTI | 0.9298 |
4 | MTH | 0.9295 |
5 | DIH | 0.9190 |
6 | IM5 | 0.9108 |
7 | B5A | 0.9049 |
8 | FMC | 0.8994 |
9 | AX8 | 0.8895 |
10 | BC3 | 0.8872 |
11 | 0QV | 0.8867 |
12 | MQS | 0.8862 |
13 | GA2 | 0.8839 |
14 | ADN | 0.8830 |
15 | FMB | 0.8830 |
16 | MDR | 0.8829 |
17 | TAL | 0.8826 |
18 | 5F1 | 0.8804 |
19 | JYN | 0.8797 |
20 | VIB | 0.8793 |
21 | 1Q4 | 0.8780 |
22 | SNP | 0.8762 |
23 | 2FD | 0.8755 |
24 | GU7 | 0.8749 |
25 | NOS | 0.8730 |
26 | XYA | 0.8730 |
27 | GNG | 0.8729 |
28 | CWP | 0.8729 |
29 | KWK | 0.8718 |
30 | 43O | 0.8715 |
31 | QEI | 0.8707 |
32 | 3D1 | 0.8701 |
33 | IMH | 0.8688 |
34 | 5CD | 0.8678 |
35 | 4EZ | 0.8667 |
36 | ASE | 0.8661 |
37 | TBN | 0.8652 |
38 | FM1 | 0.8646 |
39 | AMP | 0.8643 |
40 | 0XR | 0.8637 |
41 | EXP | 0.8624 |
42 | DE7 | 0.8621 |
43 | ZEZ | 0.8608 |
44 | IGP | 0.8605 |
45 | RAB | 0.8595 |
46 | JMQ | 0.8572 |
47 | 2FA | 0.8566 |
48 | JFX | 0.8550 |
49 | 3L1 | 0.8533 |
This union binding pocket(no: 2) in the query (biounit: 4wkc.bio1) has 50 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |