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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 261 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 214 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 3N1T | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
25 | 3N1S | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
26 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 8BR | 1 | 1 |
2 | 5NB | 0.676471 | 0.842105 |
3 | Z8B | 0.582278 | 0.8125 |
4 | 5CI | 0.54023 | 0.792683 |
5 | A | 0.525 | 0.931507 |
6 | AMP | 0.525 | 0.931507 |
7 | 3BH | 0.466667 | 0.802632 |
8 | C2R | 0.451219 | 0.844156 |
9 | 7D5 | 0.451219 | 0.844156 |
10 | 3F5 | 0.444444 | 0.775 |
11 | A12 | 0.443182 | 0.871795 |
12 | AP2 | 0.443182 | 0.871795 |
13 | HEJ | 0.43956 | 0.906667 |
14 | ATP | 0.43956 | 0.906667 |
15 | ADP | 0.438202 | 0.906667 |
16 | 45A | 0.436782 | 0.881579 |
17 | ABM | 0.436782 | 0.881579 |
18 | A2D | 0.436782 | 0.881579 |
19 | AAM | 0.436782 | 0.931507 |
20 | AQP | 0.434783 | 0.906667 |
21 | 5FA | 0.434783 | 0.906667 |
22 | APC | 0.434783 | 0.871795 |
23 | NBP | 0.434426 | 0.948052 |
24 | AMZ | 0.433735 | 0.855263 |
25 | ZNB | 0.431193 | 0.714286 |
26 | AMP MG | 0.430233 | 0.891892 |
27 | CA0 | 0.428571 | 0.858974 |
28 | ADX | 0.428571 | 0.797619 |
29 | A2P | 0.426966 | 0.891892 |
30 | 71V | 0.426966 | 0.85 |
31 | BA3 | 0.426966 | 0.881579 |
32 | RVP | 0.426829 | 0.792208 |
33 | AIR | 0.425 | 0.890411 |
34 | 25A | 0.424242 | 0.906667 |
35 | KG4 | 0.423913 | 0.858974 |
36 | NIA | 0.423529 | 0.792683 |
37 | AP5 | 0.422222 | 0.881579 |
38 | B4P | 0.422222 | 0.881579 |
39 | T99 | 0.421053 | 0.871795 |
40 | TAT | 0.421053 | 0.871795 |
41 | AN2 | 0.417582 | 0.894737 |
42 | AT4 | 0.417582 | 0.871795 |
43 | N8M | 0.416667 | 0.7375 |
44 | 6MZ | 0.41573 | 0.893333 |
45 | RBY | 0.414894 | 0.848101 |
46 | ADV | 0.414894 | 0.848101 |
47 | SRA | 0.413793 | 0.883117 |
48 | M33 | 0.413043 | 0.87013 |
49 | AU1 | 0.413043 | 0.883117 |
50 | A3P | 0.411111 | 0.905405 |
51 | 50T | 0.408602 | 0.894737 |
52 | ACP | 0.408602 | 0.883117 |
53 | 8ID | 0.40708 | 0.898734 |
54 | V3L | 0.40625 | 0.906667 |
55 | ACQ | 0.40625 | 0.883117 |
56 | GAP | 0.40625 | 0.835443 |
57 | IMO | 0.404494 | 0.866667 |
58 | 7RA | 0.404494 | 0.918919 |
59 | AR6 | 0.404255 | 0.881579 |
60 | PRX | 0.404255 | 0.858974 |
61 | APR | 0.404255 | 0.881579 |
62 | ADP MG | 0.402174 | 0.88 |
63 | ADP BEF | 0.402174 | 0.88 |
64 | V2G | 0.402062 | 0.839506 |
65 | APC MG | 0.4 | 0.857143 |
66 | AD9 | 0.4 | 0.883117 |
67 | AGS | 0.4 | 0.860759 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 8OP | 0.9659 |
2 | 5GP | 0.9643 |
3 | IMP | 0.9570 |
4 | G | 0.9516 |
5 | IRP | 0.9482 |
6 | 8GM | 0.9401 |
7 | XMP | 0.9376 |
8 | U5P | 0.9372 |
9 | DG | 0.9361 |
10 | DGP | 0.9361 |
11 | 6CG | 0.9334 |
12 | C | 0.9334 |
13 | C5P | 0.9326 |
14 | TMP | 0.9313 |
15 | FMP | 0.9296 |
16 | D5M | 0.9294 |
17 | AOC | 0.9291 |
18 | 6OG | 0.9291 |
19 | G7M | 0.9289 |
20 | TKW | 0.9281 |
21 | 5BU | 0.9279 |
22 | CH | 0.9257 |
23 | BRU | 0.9254 |
24 | 5CM | 0.9253 |
25 | 8OG | 0.9250 |
26 | UP6 | 0.9249 |
27 | N5O | 0.9243 |
28 | PSU | 0.9241 |
29 | ZAS | 0.9238 |
30 | O8M | 0.9237 |
31 | NCN | 0.9229 |
32 | UFP | 0.9228 |
33 | BMP | 0.9224 |
34 | DA | 0.9216 |
35 | NEC | 0.9214 |
36 | UMP | 0.9207 |
37 | BMQ | 0.9207 |
38 | 5AS | 0.9176 |
39 | 5FU | 0.9172 |
40 | 5HM | 0.9160 |
41 | H2U | 0.9146 |
42 | FN5 | 0.9133 |
43 | 6MA | 0.9124 |
44 | CMP | 0.9121 |
45 | 2DT | 0.9111 |
46 | D4M | 0.9110 |
47 | U | 0.9103 |
48 | QBT | 0.9101 |
49 | DCM | 0.9086 |
50 | FAI | 0.9084 |
51 | NUP | 0.9078 |
52 | S5P | 0.9077 |
53 | JLN | 0.9068 |
54 | MTH | 0.9067 |
55 | A3N | 0.9067 |
56 | NYM | 0.9054 |
57 | MTE | 0.9048 |
58 | 5HU | 0.9046 |
59 | MTA | 0.9018 |
60 | DC | 0.9006 |
61 | 6CN | 0.9004 |
62 | FDM | 0.8996 |
63 | DUS | 0.8983 |
64 | SP1 | 0.8977 |
65 | 5IU | 0.8974 |
66 | JW5 | 0.8966 |
67 | OMP | 0.8966 |
68 | KB7 | 0.8966 |
69 | DU | 0.8959 |
70 | FNU | 0.8958 |
71 | T3S | 0.8945 |
72 | MTM | 0.8942 |
73 | U2S | 0.8941 |
74 | U6M | 0.8939 |
75 | EP4 | 0.8937 |
76 | U4S | 0.8933 |
77 | MTI | 0.8931 |
78 | U1S | 0.8921 |
79 | U3S | 0.8921 |
80 | NWQ | 0.8905 |
81 | NMN | 0.8900 |
82 | 16B | 0.8880 |
83 | PFU | 0.8872 |
84 | UMC | 0.8870 |
85 | 9L3 | 0.8862 |
86 | DOC | 0.8853 |
87 | 6J7 | 0.8839 |
88 | 6AU | 0.8835 |
89 | CAR | 0.8834 |
90 | A8M | 0.8826 |
91 | DDN | 0.8787 |
92 | 0NH | 0.8774 |
93 | SU1 | 0.8761 |
94 | 43J | 0.8757 |
95 | ADN | 0.8751 |
96 | E3Y | 0.8743 |
97 | DSH | 0.8739 |
98 | HDU | 0.8731 |
99 | 8OD | 0.8727 |
100 | MZP | 0.8725 |
101 | E44 | 0.8717 |
102 | IXF | 0.8677 |
103 | TAL | 0.8669 |
104 | BVP | 0.8647 |
105 | S4M | 0.8645 |
106 | NOS | 0.8629 |
107 | O7M | 0.8591 |
108 | 2OM | 0.8556 |
109 | DN8 | 0.8519 |
This union binding pocket(no: 1) in the query (biounit: 5rhn.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5FIT | AP2 | 29.5652 |
This union binding pocket(no: 2) in the query (biounit: 5rhn.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |