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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 6EHH | ic50 = 32 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
2 | 5MZG | ic50 = 138 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
3 | 5MZE | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
4 | 6US4 | ic50 = 13 nM | GN6 | C12 H8 Cl2 N4 | c1cc(c(c(c.... |
5 | 4C9X | Kd = 48 nM | VHS | C21 H22 Cl2 F N5 O | C[C@@H](c1.... |
6 | 5ANW | Kd = 0.003 uM | 9CQ | C18 H18 N4 O | CN(C)C(=O).... |
7 | 6F23 | ic50 = 0.005 uM | C8Z | C17 H17 N3 | c1ccc(cc1).... |
8 | 5ANV | Kd = 0.0005 uM | RGJ | C19 H17 Cl F N3 O3 | CNC(=O)c1c.... |
9 | 4N1T | ic50 = 0.8 nM | 2GD | C11 H10 Cl2 N4 | CNc1cc(nc(.... |
10 | 6AA4 | ic50 = 0.47 uM | MKS | C24 H26 O6 | CC(=CCc1c(.... |
11 | 5WS7 | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
12 | 3ZR0 | - | 8OG | C10 H14 N5 O8 P | C1[C@@H]([.... |
13 | 6ILI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
14 | 5NGS | ic50 = 170 nM | 8WW | C13 H13 N5 S | c1ccc(cc1).... |
15 | 6US3 | ic50 = 81 nM | 8JF | C18 H17 N3 O | Cc1cccc(c1.... |
16 | 4C9W | Kd = 781 nM | VGH | C21 H22 Cl2 F N5 O | C[C@H](c1c.... |
17 | 5GHJ | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
18 | 5GHI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
19 | 5NHY | ic50 = 2.3 nM | 8XT | C15 H20 N4 O2 | CCNC(=O)c1.... |
20 | 6F20 | Kd = 49.5 uM | C9E | C10 H10 N2 O2 | CCOC(=O)c1.... |
21 | 5GHQ | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
22 | 5ANU | Kd = 0.0004 uM | 58T | C17 H19 N5 O4 | CNc1c2c3nc.... |
23 | 4N1U | ic50 = 5 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
24 | 6F22 | ic50 = 0.002 uM | C9B | C16 H16 N4 O | c1ccc(cc1).... |
25 | 5FSM | Kd > 40 uM | N91 | C10 H11 N3 O | CC(=O)Nc1c.... |
26 | 5NGR | ic50 = 24 uM | 8WT | C6 H7 N5 S | CSc1[nH]c2.... |
27 | 5OTM | - | 6OG | C11 H16 N5 O7 P | COc1c2c(nc.... |
28 | 6F1X | ic50 = 0.02 uM | C9Q | C16 H14 Cl N3 O | CCNC(=O)c1.... |
29 | 5ANS | ic50 = 2.056 uM | RX8 | C17 H22 N4 O2 | CCOCc1nc2c.... |
30 | 5FSN | Kd = 1.7 uM | 6Q3 | C8 H13 N3 O2 | Cc1cc(nc(n.... |
31 | 5GHO | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
32 | 5FSO | Kd = 0.81 uM | S76 | C5 H7 N3 O2 | CNC1=CC(=O.... |
33 | 5FSK | - | H6Y | C10 H16 N5 O14 P3 | c1nc(c2c(n.... |
34 | 6AA5 | ic50 = 0.052 uM | MKU | C24 H26 O6 | CC(=CCc1c2.... |
35 | 5GHN | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
36 | 5ANT | Kd = 0.44 uM | RJE | C16 H19 N5 O3 | CNc1c2c(nc.... |
37 | 5FSI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
38 | 6US2 | Ki = 5.2 pM | S3O | C18 H21 N3 O | Cc1cccc(c1.... |
39 | 5GHM | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
40 | 5NGT | - | 8WZ | C12 H10 N2 O2 | Cc1cc(c2c(.... |
41 | 5FSL | Kd = 24 uM | UAN | C7 H9 N5 O | CNC1=Nc2c(.... |
42 | 6QVO | - | 6MA | C11 H16 N5 O6 P | CNc1c2c(nc.... |
43 | 5HZX | ic50 = 2.8 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
44 | 5OTN | - | 6OG | C11 H16 N5 O7 P | COc1c2c(nc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 6EHH | ic50 = 32 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
2 | 5MZG | ic50 = 138 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
3 | 5MZE | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
4 | 6US4 | ic50 = 13 nM | GN6 | C12 H8 Cl2 N4 | c1cc(c(c(c.... |
5 | 4C9X | Kd = 48 nM | VHS | C21 H22 Cl2 F N5 O | C[C@@H](c1.... |
6 | 5ANW | Kd = 0.003 uM | 9CQ | C18 H18 N4 O | CN(C)C(=O).... |
7 | 6F23 | ic50 = 0.005 uM | C8Z | C17 H17 N3 | c1ccc(cc1).... |
8 | 5ANV | Kd = 0.0005 uM | RGJ | C19 H17 Cl F N3 O3 | CNC(=O)c1c.... |
9 | 4N1T | ic50 = 0.8 nM | 2GD | C11 H10 Cl2 N4 | CNc1cc(nc(.... |
10 | 6AA4 | ic50 = 0.47 uM | MKS | C24 H26 O6 | CC(=CCc1c(.... |
11 | 5WS7 | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
12 | 3ZR0 | - | 8OG | C10 H14 N5 O8 P | C1[C@@H]([.... |
13 | 6ILI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
14 | 5NGS | ic50 = 170 nM | 8WW | C13 H13 N5 S | c1ccc(cc1).... |
15 | 6US3 | ic50 = 81 nM | 8JF | C18 H17 N3 O | Cc1cccc(c1.... |
16 | 4C9W | Kd = 781 nM | VGH | C21 H22 Cl2 F N5 O | C[C@H](c1c.... |
17 | 5GHJ | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
18 | 5GHI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
19 | 5NHY | ic50 = 2.3 nM | 8XT | C15 H20 N4 O2 | CCNC(=O)c1.... |
20 | 6F20 | Kd = 49.5 uM | C9E | C10 H10 N2 O2 | CCOC(=O)c1.... |
21 | 5GHQ | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
22 | 5ANU | Kd = 0.0004 uM | 58T | C17 H19 N5 O4 | CNc1c2c3nc.... |
23 | 4N1U | ic50 = 5 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
24 | 6F22 | ic50 = 0.002 uM | C9B | C16 H16 N4 O | c1ccc(cc1).... |
25 | 5FSM | Kd > 40 uM | N91 | C10 H11 N3 O | CC(=O)Nc1c.... |
26 | 5NGR | ic50 = 24 uM | 8WT | C6 H7 N5 S | CSc1[nH]c2.... |
27 | 5OTM | - | 6OG | C11 H16 N5 O7 P | COc1c2c(nc.... |
28 | 6F1X | ic50 = 0.02 uM | C9Q | C16 H14 Cl N3 O | CCNC(=O)c1.... |
29 | 5ANS | ic50 = 2.056 uM | RX8 | C17 H22 N4 O2 | CCOCc1nc2c.... |
30 | 5FSN | Kd = 1.7 uM | 6Q3 | C8 H13 N3 O2 | Cc1cc(nc(n.... |
31 | 5GHO | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
32 | 5FSO | Kd = 0.81 uM | S76 | C5 H7 N3 O2 | CNC1=CC(=O.... |
33 | 5FSK | - | H6Y | C10 H16 N5 O14 P3 | c1nc(c2c(n.... |
34 | 6AA5 | ic50 = 0.052 uM | MKU | C24 H26 O6 | CC(=CCc1c2.... |
35 | 5GHN | - | 6U4 | C10 H16 N5 O13 P3 | C1[C@@H]([.... |
36 | 5ANT | Kd = 0.44 uM | RJE | C16 H19 N5 O3 | CNc1c2c(nc.... |
37 | 5FSI | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
38 | 6US2 | Ki = 5.2 pM | S3O | C18 H21 N3 O | Cc1cccc(c1.... |
39 | 5GHM | - | 8DG | C10 H16 N5 O14 P3 | C1[C@@H]([.... |
40 | 5NGT | - | 8WZ | C12 H10 N2 O2 | Cc1cc(c2c(.... |
41 | 5FSL | Kd = 24 uM | UAN | C7 H9 N5 O | CNC1=Nc2c(.... |
42 | 6QVO | - | 6MA | C11 H16 N5 O6 P | CNc1c2c(nc.... |
43 | 5HZX | ic50 = 2.8 nM | 2GE | C13 H12 Cl2 N4 | c1cc(c(c(c.... |
44 | 5OTN | - | 6OG | C11 H16 N5 O7 P | COc1c2c(nc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 8OG | 1 | 1 |
2 | 8GD | 0.815789 | 0.9875 |
3 | 8DG | 0.775 | 0.9875 |
4 | 8HG | 0.742857 | 0.888889 |
5 | 8GM | 0.585366 | 0.949367 |
6 | G8D | 0.494505 | 0.9375 |
7 | 8GT | 0.483871 | 0.9375 |
8 | DC | 0.44186 | 0.873418 |
9 | DCM | 0.44186 | 0.873418 |
10 | QBT | 0.435294 | 0.780488 |
11 | UMP | 0.435294 | 0.835443 |
12 | DU | 0.435294 | 0.835443 |
13 | UFP | 0.430233 | 0.807229 |
14 | TMP | 0.425287 | 0.82716 |
15 | BRU | 0.425287 | 0.807229 |
16 | 5HU | 0.425287 | 0.817073 |
17 | UMC | 0.423529 | 0.790123 |
18 | 5IU | 0.420455 | 0.807229 |
19 | 5CM | 0.411111 | 0.864198 |
20 | DDN | 0.406977 | 0.835443 |
21 | DGP | 0.404255 | 0.855422 |
22 | DG | 0.404255 | 0.855422 |
23 | 8DD | 0.4 | 0.833333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 6OG | 0.9614 |
2 | DA | 0.9448 |
3 | 5GP | 0.9444 |
4 | 6MA | 0.9439 |
5 | XMP | 0.9434 |
6 | G | 0.9429 |
7 | DI | 0.9408 |
8 | 71V | 0.9407 |
9 | D5M | 0.9404 |
10 | G7M | 0.9368 |
11 | 45A | 0.9358 |
12 | AMP | 0.9356 |
13 | 8OP | 0.9337 |
14 | IMU | 0.9328 |
15 | BVP | 0.9322 |
16 | 8BR | 0.9250 |
17 | IMP | 0.9230 |
18 | CNU | 0.9230 |
19 | 6CG | 0.9226 |
20 | EO7 | 0.9190 |
21 | 5HM | 0.9189 |
22 | AS | 0.9186 |
23 | NYM | 0.9143 |
24 | 6MZ | 0.9137 |
25 | FMP | 0.9132 |
26 | 93A | 0.9117 |
27 | ABM | 0.9117 |
28 | Z8B | 0.9106 |
29 | FDM | 0.9098 |
30 | 5FU | 0.9080 |
31 | O8M | 0.9078 |
32 | TKW | 0.9065 |
33 | 5BU | 0.9062 |
34 | LMS | 0.9061 |
35 | JLN | 0.9061 |
36 | N5O | 0.9059 |
37 | IRP | 0.9045 |
38 | SRA | 0.9034 |
39 | PCG | 0.9006 |
40 | 2DT | 0.8999 |
41 | FNU | 0.8989 |
42 | M2T | 0.8977 |
43 | ZAS | 0.8967 |
44 | 7D5 | 0.8955 |
45 | C | 0.8941 |
46 | NEC | 0.8940 |
47 | CMP | 0.8936 |
48 | NMN | 0.8916 |
49 | AOC | 0.8899 |
50 | 3F5 | 0.8892 |
51 | SSI | 0.8890 |
52 | KB7 | 0.8885 |
53 | U | 0.8874 |
54 | N8M | 0.8866 |
55 | FEU | 0.8851 |
56 | 6SW | 0.8825 |
57 | 3DH | 0.8808 |
58 | 35G | 0.8804 |
59 | U5P | 0.8796 |
60 | MTA | 0.8796 |
61 | MTM | 0.8789 |
62 | A8M | 0.8786 |
63 | C2R | 0.8774 |
64 | A3N | 0.8761 |
65 | C5P | 0.8758 |
66 | T3S | 0.8757 |
67 | DUS | 0.8753 |
68 | ATM | 0.8753 |
69 | AMZ | 0.8739 |
70 | NUP | 0.8736 |
71 | 0NH | 0.8736 |
72 | 16B | 0.8736 |
73 | C8M | 0.8722 |
74 | NIA | 0.8721 |
75 | SP1 | 0.8717 |
76 | NCN | 0.8712 |
77 | H2U | 0.8707 |
78 | S5P | 0.8707 |
79 | UP6 | 0.8701 |
80 | PFU | 0.8698 |
81 | 6RE | 0.8693 |
82 | 100 | 0.8686 |
83 | GMP | 0.8680 |
84 | NWQ | 0.8676 |
85 | MTH | 0.8663 |
86 | BMP | 0.8659 |
87 | 6SZ | 0.8659 |
88 | U6M | 0.8650 |
89 | IXF | 0.8650 |
90 | J7C | 0.8649 |
91 | BMQ | 0.8649 |
92 | HDU | 0.8640 |
93 | OMP | 0.8623 |
94 | 6J7 | 0.8623 |
95 | T3P | 0.8617 |
96 | IMG | 0.8616 |
97 | 581 | 0.8608 |
98 | RP1 | 0.8592 |
99 | 7CH | 0.8587 |
100 | 43H | 0.8564 |
101 | 9RA | 0.8545 |
This union binding pocket(no: 1) in the query (biounit: 6us2.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |