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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 5G6E | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
2 | 4UG9 | - | 1EW | C25 H33 N5 | Cc1cc(nc(c.... |
3 | 4UGH | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
4 | 2FBZ | - | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
5 | 5G6B | - | M48 | C19 H20 F N3 | c1cc(cc(c1.... |
6 | 4D3V | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
7 | 5G6N | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
8 | 4UG5 | - | XFK | C21 H25 N5 | Cc1cc(nc(c.... |
9 | 4UGR | - | 6E5 | C29 H31 N5 O2 S2 | [H]/N=C(/c.... |
10 | 5G6K | - | M94 | C19 H21 N3 O | CNCCc1cccc.... |
11 | 4UG8 | - | HW1 | C22 H33 N5 O | Cc1cc(nc(c.... |
12 | 4UGG | - | S5D | C22 H27 N5 | Cc1cc(nc(c.... |
13 | 4D7I | - | 0GD | C21 H22 F N3 | Cc1cc(nc(c.... |
14 | 5G6O | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
15 | 4UGQ | - | 7LN | C27 H29 N5 O2 S2 | c1cc(cc(c1.... |
16 | 4UGW | - | HW1 | C22 H33 N5 O | Cc1cc(nc(c.... |
17 | 5G6F | - | 2SN | C19 H22 N4 | CN(C)Cc1cc.... |
18 | 5G6L | - | XEB | C18 H18 Cl N3 O | CNCc1cc(cc.... |
19 | 5G69 | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
20 | 4UGS | - | H36 | C24 H22 N4 O2 S2 | [H]/N=C(Nc.... |
21 | 5G6C | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
22 | 4UGC | - | 1Q6 | C17 H25 N5 O2 | Cc1cc(nc(c.... |
23 | 4UGE | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
24 | 4D3K | - | 12S | C25 H33 N5 | Cc1cc(nc(c.... |
25 | 4UG7 | - | 1EV | C23 H25 N5 | Cc1cc(nc(c.... |
26 | 4UGT | - | UGT | C16 H19 N3 O S | c1cc(cc(c1.... |
27 | 4UGF | - | Q16 | C19 H27 N5 O2 | Cc1cc(nc(c.... |
28 | 4LWB | Kd = 4.4 uM | QJ8 | C19 H27 N5 O2 | Cc1cc(nc(c.... |
29 | 4UG6 | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
30 | 5G6D | - | JHT | C19 H22 N4 | CN(C)c1ccc.... |
31 | 4D7J | - | 0GD | C21 H22 F N3 | Cc1cc(nc(c.... |
32 | 4UGY | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
33 | 5G6A | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
34 | 1M7V | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
35 | 2FC2 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
36 | 4D3J | - | XFN | C22 H27 N5 | Cc1cc(nc(c.... |
37 | 5G6M | - | 9M9 | C17 H17 N3 O | c1cc(cc(c1.... |
38 | 4UQR | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
39 | 4UGL | - | S90 | C20 H27 F N4 | Cc1cc(nc(c.... |
40 | 4UGM | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
41 | 4D3O | - | S97 | C24 H27 N5 | Cc1cc(nc(c.... |
42 | 4UGA | - | Q05 | C22 H24 F N3 O | Cc1cc(nc(c.... |
43 | 5G6J | - | M94 | C19 H21 N3 O | CNCCc1cccc.... |
44 | 4UGP | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
45 | 4UGV | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
46 | 5G66 | - | M5K | C10 H10 N2 | Cc1cc(nc2c.... |
47 | 4D3I | - | 1ET | C23 H29 N5 | Cc1cc(nc(c.... |
48 | 4UGK | - | 7S9 | C17 H24 N4 | Cc1cc(nc(c.... |
49 | 4D3N | - | SK6 | C22 H23 N5 | Cc1cc(nc(c.... |
50 | 4D3U | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
51 | 4UGN | - | H49 | C17 H22 N4 S | c1cc(cc(c1.... |
52 | 5G67 | - | M87 | C18 H18 F N3 | c1cc(cc(c1.... |
53 | 5G6Q | - | TUE | C17 H16 N4 O | C=NCc1cc(c.... |
54 | 4UGX | - | 5H4 | C22 H24 F N3 S | [H]/N=C(c1.... |
55 | 4D3M | - | IVU | C24 H27 N5 | Cc1cc(nc(c.... |
56 | 4UGJ | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
57 | 2FC1 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
58 | 5G6P | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
59 | 4UGO | - | 1QF | C27 H29 N5 S2 | [H]/N=C(c1.... |
60 | 5G6G | - | H8B | C18 H19 N3 O | CNCc1ccccc.... |
61 | 4D7H | - | M46 | C20 H22 F N3 | c1cc(cc(c1.... |
62 | 4UQS | - | INE | C7 H4 Br N3 O2 | c1cc2c(c(c.... |
63 | 5G68 | - | ML6 | C19 H20 F N3 | c1cc(cc(c1.... |
64 | 1M7Z | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
65 | 4UGB | - | QJ7 | C21 H23 F N4 O | Cc1cc(nc(c.... |
66 | 4UGD | - | Q14 | C18 H27 N5 O2 | Cc1cc(nc(c.... |
67 | 5G6I | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
68 | 4D3T | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
69 | 5G65 | - | 2AQ | C9 H8 N2 | c1ccc2c(c1.... |
70 | 5G6H | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
71 | 4UGI | - | SKO | C17 H25 N5 | Cc1cc(nc(c.... |
72 | 4LWA | Kd = 1.1 uM | Q13 | C18 H27 N5 O2 | Cc1cc(nc(c.... |
73 | 4UGU | - | PQW | C27 H27 N5 O2 S2 | [H]/N=C(/c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 5G6E | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
2 | 4UG9 | - | 1EW | C25 H33 N5 | Cc1cc(nc(c.... |
3 | 4UGH | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
4 | 2FBZ | - | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
5 | 5G6B | - | M48 | C19 H20 F N3 | c1cc(cc(c1.... |
6 | 4D3V | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
7 | 5G6N | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
8 | 4UG5 | - | XFK | C21 H25 N5 | Cc1cc(nc(c.... |
9 | 4UGR | - | 6E5 | C29 H31 N5 O2 S2 | [H]/N=C(/c.... |
10 | 5G6K | - | M94 | C19 H21 N3 O | CNCCc1cccc.... |
11 | 4UG8 | - | HW1 | C22 H33 N5 O | Cc1cc(nc(c.... |
12 | 4UGG | - | S5D | C22 H27 N5 | Cc1cc(nc(c.... |
13 | 4D7I | - | 0GD | C21 H22 F N3 | Cc1cc(nc(c.... |
14 | 5G6O | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
15 | 4UGQ | - | 7LN | C27 H29 N5 O2 S2 | c1cc(cc(c1.... |
16 | 4UGW | - | HW1 | C22 H33 N5 O | Cc1cc(nc(c.... |
17 | 5G6F | - | 2SN | C19 H22 N4 | CN(C)Cc1cc.... |
18 | 5G6L | - | XEB | C18 H18 Cl N3 O | CNCc1cc(cc.... |
19 | 5G69 | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
20 | 4UGS | - | H36 | C24 H22 N4 O2 S2 | [H]/N=C(Nc.... |
21 | 5G6C | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
22 | 4UGC | - | 1Q6 | C17 H25 N5 O2 | Cc1cc(nc(c.... |
23 | 4UGE | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
24 | 4D3K | - | 12S | C25 H33 N5 | Cc1cc(nc(c.... |
25 | 4UG7 | - | 1EV | C23 H25 N5 | Cc1cc(nc(c.... |
26 | 4UGT | - | UGT | C16 H19 N3 O S | c1cc(cc(c1.... |
27 | 4UGF | - | Q16 | C19 H27 N5 O2 | Cc1cc(nc(c.... |
28 | 4LWB | Kd = 4.4 uM | QJ8 | C19 H27 N5 O2 | Cc1cc(nc(c.... |
29 | 4UG6 | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
30 | 5G6D | - | JHT | C19 H22 N4 | CN(C)c1ccc.... |
31 | 4D7J | - | 0GD | C21 H22 F N3 | Cc1cc(nc(c.... |
32 | 4UGY | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
33 | 5G6A | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
34 | 1M7V | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
35 | 2FC2 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
36 | 4D3J | - | XFN | C22 H27 N5 | Cc1cc(nc(c.... |
37 | 5G6M | - | 9M9 | C17 H17 N3 O | c1cc(cc(c1.... |
38 | 4UQR | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
39 | 4UGL | - | S90 | C20 H27 F N4 | Cc1cc(nc(c.... |
40 | 4UGM | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
41 | 4D3O | - | S97 | C24 H27 N5 | Cc1cc(nc(c.... |
42 | 4UGA | - | Q05 | C22 H24 F N3 O | Cc1cc(nc(c.... |
43 | 5G6J | - | M94 | C19 H21 N3 O | CNCCc1cccc.... |
44 | 4UGP | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
45 | 4UGV | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
46 | 5G66 | - | M5K | C10 H10 N2 | Cc1cc(nc2c.... |
47 | 4D3I | - | 1ET | C23 H29 N5 | Cc1cc(nc(c.... |
48 | 4UGK | - | 7S9 | C17 H24 N4 | Cc1cc(nc(c.... |
49 | 4D3N | - | SK6 | C22 H23 N5 | Cc1cc(nc(c.... |
50 | 4D3U | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
51 | 4UGN | - | H49 | C17 H22 N4 S | c1cc(cc(c1.... |
52 | 5G67 | - | M87 | C18 H18 F N3 | c1cc(cc(c1.... |
53 | 5G6Q | - | TUE | C17 H16 N4 O | C=NCc1cc(c.... |
54 | 4UGX | - | 5H4 | C22 H24 F N3 S | [H]/N=C(c1.... |
55 | 4D3M | - | IVU | C24 H27 N5 | Cc1cc(nc(c.... |
56 | 4UGJ | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
57 | 2FC1 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
58 | 5G6P | - | 8VJ | C19 H21 N3 O | CN(C)Cc1cc.... |
59 | 4UGO | - | 1QF | C27 H29 N5 S2 | [H]/N=C(c1.... |
60 | 5G6G | - | H8B | C18 H19 N3 O | CNCc1ccccc.... |
61 | 4D7H | - | M46 | C20 H22 F N3 | c1cc(cc(c1.... |
62 | 4UQS | - | INE | C7 H4 Br N3 O2 | c1cc2c(c(c.... |
63 | 5G68 | - | ML6 | C19 H20 F N3 | c1cc(cc(c1.... |
64 | 1M7Z | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
65 | 4UGB | - | QJ7 | C21 H23 F N4 O | Cc1cc(nc(c.... |
66 | 4UGD | - | Q14 | C18 H27 N5 O2 | Cc1cc(nc(c.... |
67 | 5G6I | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
68 | 4D3T | - | RFQ | C24 H21 N4 O2 S2 | [H]/N=C(/c.... |
69 | 5G65 | - | 2AQ | C9 H8 N2 | c1ccc2c(c1.... |
70 | 5G6H | - | H4B | C9 H15 N5 O3 | C[C@@H]([C.... |
71 | 4UGI | - | SKO | C17 H25 N5 | Cc1cc(nc(c.... |
72 | 4LWA | Kd = 1.1 uM | Q13 | C18 H27 N5 O2 | Cc1cc(nc(c.... |
73 | 4UGU | - | PQW | C27 H27 N5 O2 S2 | [H]/N=C(/c.... |
74 | 1MJT | - | ITU | C3 H8 N2 S | CCSC(=N)N |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 1ET | 1 | 1 |
2 | 12S | 0.723404 | 0.948718 |
3 | XFN | 0.711111 | 0.918919 |
4 | 1EV | 0.64 | 0.871795 |
5 | S97 | 0.619048 | 0.9 |
6 | XFJ | 0.591837 | 0.918919 |
7 | W69 | 0.542373 | 0.693878 |
8 | W68 | 0.533333 | 0.765957 |
9 | BY7 | 0.52459 | 0.68 |
10 | AS3 | 0.511111 | 0.666667 |
11 | BYV | 0.507937 | 0.8 |
12 | IVU | 0.507937 | 0.85 |
13 | XFH | 0.5 | 0.918919 |
14 | XFK | 0.491803 | 0.918919 |
15 | 7S9 | 0.491525 | 0.777778 |
16 | XFL | 0.490196 | 0.918919 |
17 | QJ2 | 0.489362 | 0.894737 |
18 | QJ4 | 0.479167 | 0.894737 |
19 | 1EW | 0.47619 | 0.880952 |
20 | W66 | 0.47541 | 0.860465 |
21 | W67 | 0.47541 | 0.777778 |
22 | KLD | 0.471429 | 0.648148 |
23 | KL4 | 0.470588 | 0.76087 |
24 | KMA | 0.470588 | 0.76087 |
25 | KLA | 0.470588 | 0.76087 |
26 | XFM | 0.467742 | 0.918919 |
27 | BYJ | 0.467742 | 0.837209 |
28 | KKY | 0.463768 | 0.648148 |
29 | KMD | 0.463768 | 0.648148 |
30 | KLY | 0.461538 | 0.73913 |
31 | KM7 | 0.454545 | 0.64 |
32 | 2IK | 0.446154 | 0.820513 |
33 | S5D | 0.446154 | 0.820513 |
34 | S85 | 0.434783 | 0.7 |
35 | W30 | 0.426471 | 0.666667 |
36 | EXI | 0.426471 | 0.782609 |
37 | 71S | 0.426471 | 0.921053 |
38 | S42 | 0.426471 | 0.921053 |
39 | S71 | 0.426471 | 0.921053 |
40 | Q1T | 0.416667 | 0.729167 |
41 | S84 | 0.416667 | 0.686275 |
42 | KL1 | 0.411765 | 0.666667 |
43 | S20 | 0.411765 | 0.727273 |
44 | KMS | 0.40625 | 0.666667 |
45 | H65 | 0.405797 | 0.744681 |
46 | W64 | 0.405797 | 0.714286 |
47 | 4V4 | 0.405797 | 0.76087 |
48 | W82 | 0.405405 | 0.755556 |
49 | S90 | 0.4 | 0.692308 |
50 | KMJ | 0.4 | 0.666667 |
51 | WOS | 0.4 | 0.666667 |
52 | W80 | 0.4 | 0.853659 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SK6 | 0.9027 |
This union binding pocket(no: 1) in the query (biounit: 4lwa.bio1) has 58 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4lwa.bio2) has 58 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4lwa.bio2) has 58 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |