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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 3 families. | |||||
1 | 5A5R | ic50 = 1.3 uM | NP8 | C20 H23 N5 O2 | CC1=Cc2c(c.... |
2 | 5A82 | ic50 = 2.51 uM | YEJ | C20 H28 N4 O4 S | CC1=Cc2ccn.... |
3 | 5A5Q | Kd = 21 uM | 6XC | C14 H18 N4 O | CC1=Cc2ccn.... |
4 | 6S55 | - | KW5 | C17 H21 Br N4 O5 S | C[C@H]1CCC.... |
5 | 5A81 | Kd = 2.9 uM | 78J | C21 H30 N4 O2 | CC1=Cc2ccn.... |
6 | 5A5P | ic50 = 0.1 mM | JTF | C14 H19 N3 O | CC1=Cc2ccc.... |
7 | 4TU4 | Kd = 175 uM | 37N | C18 H16 N2 O5 S | Cc1c(c(on1.... |
8 | 4TZ8 | Kd = 500 uM | 39U | C9 H13 N3 O S | CC1(Cc2c(s.... |
9 | 5A5O | - | J5I | C10 H9 N O | CC1=Cc2ccc.... |
10 | 6HDN | ic50 = 3.16 uM | FZB | C17 H22 N4 O | CC1=Cc2ccn.... |
11 | 6S57 | - | KVT | C20 H28 N4 O5 S | Cc1ccc(cc1.... |
12 | 5A5N | - | 8WS | C11 H21 N3 O3 | CC(=O)NCCC.... |
13 | 4TTE | Kd = 202 uM | 36Z | C13 H14 N2 O3 | Cc1c(c(on1.... |
14 | 4TYL | Kd = 600 uM | 39O | C10 H13 N3 O | Cc1cc2c(cc.... |
15 | 4TZ2 | Kd = 350 uM | 39R | C14 H12 N4 | c1ccc(cc1).... |
16 | 5A83 | ic50 = 0.158 uM | YD3 | C27 H34 N4 O4 S | Cc1cc(cnc1.... |
17 | 5LJ0 | ic50 = 0.00000001 M | 6XX | C28 H35 F2 N5 O3 | Cc1cc(cnc1.... |
18 | 6S56 | - | KVZ | C22 H23 Cl N4 O5 S | CN(C)S(=O).... |
19 | 6VEO | - | YD4 | C26 H33 N5 O4 S | Cc1cc(cnc1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5A5R | ic50 = 1.3 uM | NP8 | C20 H23 N5 O2 | CC1=Cc2c(c.... |
2 | 5A82 | ic50 = 2.51 uM | YEJ | C20 H28 N4 O4 S | CC1=Cc2ccn.... |
3 | 5A5Q | Kd = 21 uM | 6XC | C14 H18 N4 O | CC1=Cc2ccn.... |
4 | 6S55 | - | KW5 | C17 H21 Br N4 O5 S | C[C@H]1CCC.... |
5 | 5A81 | Kd = 2.9 uM | 78J | C21 H30 N4 O2 | CC1=Cc2ccn.... |
6 | 5A5P | ic50 = 0.1 mM | JTF | C14 H19 N3 O | CC1=Cc2ccc.... |
7 | 4TU4 | Kd = 175 uM | 37N | C18 H16 N2 O5 S | Cc1c(c(on1.... |
8 | 4TZ8 | Kd = 500 uM | 39U | C9 H13 N3 O S | CC1(Cc2c(s.... |
9 | 5A5O | - | J5I | C10 H9 N O | CC1=Cc2ccc.... |
10 | 6HDN | ic50 = 3.16 uM | FZB | C17 H22 N4 O | CC1=Cc2ccn.... |
11 | 6S57 | - | KVT | C20 H28 N4 O5 S | Cc1ccc(cc1.... |
12 | 5A5N | - | 8WS | C11 H21 N3 O3 | CC(=O)NCCC.... |
13 | 4TTE | Kd = 202 uM | 36Z | C13 H14 N2 O3 | Cc1c(c(on1.... |
14 | 4TYL | Kd = 600 uM | 39O | C10 H13 N3 O | Cc1cc2c(cc.... |
15 | 4TZ2 | Kd = 350 uM | 39R | C14 H12 N4 | c1ccc(cc1).... |
16 | 5A83 | ic50 = 0.158 uM | YD3 | C27 H34 N4 O4 S | Cc1cc(cnc1.... |
17 | 5LJ0 | ic50 = 0.00000001 M | 6XX | C28 H35 F2 N5 O3 | Cc1cc(cnc1.... |
18 | 6S56 | - | KVZ | C22 H23 Cl N4 O5 S | CN(C)S(=O).... |
19 | 6VEO | - | YD4 | C26 H33 N5 O4 S | Cc1cc(cnc1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 36Z | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | XZ8 | 0.9450 |
2 | AUV | 0.9343 |
3 | WVV | 0.9334 |
4 | X6P | 0.9296 |
5 | 2GE | 0.9206 |
6 | B2T | 0.9177 |
7 | DIF | 0.9149 |
8 | AVA | 0.9121 |
9 | EAJ | 0.9118 |
10 | L5D | 0.9092 |
11 | NIR | 0.9080 |
12 | YE6 | 0.9077 |
13 | KCH | 0.9071 |
14 | 25O | 0.9070 |
15 | 3C5 | 0.9068 |
16 | 1ER | 0.9067 |
17 | Q4G | 0.9049 |
18 | LFQ | 0.9047 |
19 | 2GD | 0.9044 |
20 | SOV | 0.9036 |
21 | P9I | 0.9014 |
22 | 96R | 0.9004 |
23 | IQQ | 0.9000 |
24 | DXK | 0.8988 |
25 | I46 | 0.8987 |
26 | 5F8 | 0.8976 |
27 | 5FL | 0.8967 |
28 | VM1 | 0.8963 |
29 | 9CE | 0.8962 |
30 | LWS | 0.8961 |
31 | MEX | 0.8949 |
32 | 1SF | 0.8939 |
33 | 5P3 | 0.8937 |
34 | 0LO | 0.8937 |
35 | 89J | 0.8920 |
36 | 5C1 | 0.8919 |
37 | 29B | 0.8895 |
38 | EWG | 0.8889 |
39 | 5F5 | 0.8877 |
40 | LEL | 0.8874 |
41 | 60L | 0.8867 |
42 | BQ5 | 0.8860 |
43 | X29 | 0.8842 |
44 | ID8 | 0.8834 |
45 | TIA | 0.8830 |
46 | KOM | 0.8826 |
47 | 7ZL | 0.8821 |
48 | 49P | 0.8821 |
49 | JSX | 0.8807 |
50 | 4E5 | 0.8806 |
51 | LL1 | 0.8804 |
52 | AED | 0.8802 |
53 | TQU | 0.8801 |
54 | EVO | 0.8799 |
55 | 43U | 0.8792 |
56 | 6PB | 0.8790 |
57 | RVE | 0.8779 |
58 | FHI | 0.8774 |
59 | H7S | 0.8774 |
60 | GG5 | 0.8772 |
61 | QZ8 | 0.8770 |
62 | F40 | 0.8770 |
63 | 3GX | 0.8763 |
64 | P4L | 0.8757 |
65 | 38B | 0.8756 |
66 | WOE | 0.8756 |
67 | 6J9 | 0.8755 |
68 | OA1 | 0.8749 |
69 | 7L4 | 0.8745 |
70 | 3RP | 0.8744 |
71 | WUB | 0.8741 |
72 | AJD | 0.8738 |
73 | 1FL | 0.8734 |
74 | CUT | 0.8732 |
75 | TCC | 0.8730 |
76 | S1D | 0.8728 |
77 | SER DNF | 0.8718 |
78 | DNF SER | 0.8718 |
79 | 583 | 0.8715 |
80 | ELH | 0.8712 |
81 | 3CA | 0.8704 |
82 | N8Q | 0.8689 |
83 | HKK | 0.8688 |
84 | TLF | 0.8683 |
85 | FCD | 0.8682 |
86 | 43S | 0.8680 |
87 | 5NN | 0.8676 |
88 | VBC | 0.8675 |
89 | J38 | 0.8672 |
90 | 5UH | 0.8670 |
91 | AKD | 0.8670 |
92 | 5B2 | 0.8661 |
93 | TDH | 0.8658 |
94 | K3Y | 0.8656 |
95 | 1ZC | 0.8656 |
96 | TQL | 0.8652 |
97 | 2GQ | 0.8648 |
98 | XEV | 0.8647 |
99 | L98 | 0.8634 |
100 | Q2R | 0.8632 |
101 | 6J3 | 0.8630 |
102 | 272 | 0.8628 |
103 | ZME | 0.8627 |
104 | 9UG | 0.8627 |
105 | 683 | 0.8625 |
106 | EV2 | 0.8621 |
107 | OKM | 0.8620 |
108 | 28A | 0.8618 |
109 | DDC | 0.8613 |
110 | NYJ | 0.8588 |
111 | 17C | 0.8587 |
112 | BZQ | 0.8585 |
113 | 61O | 0.8580 |
114 | KWB | 0.8564 |
115 | LP8 | 0.8548 |
116 | SQP | 0.8546 |
117 | SLY | 0.8530 |
This union binding pocket(no: 1) in the query (biounit: 6hdn.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4XUB | 43D | 27.3504 |
2 | 6HAZ | FX5 | 27.6423 |
3 | 6HAZ | FX5 | 27.6423 |
4 | 6DF7 | G9V | 30.7692 |
5 | 6DF7 | G9V | 30.7692 |
6 | 6J3O | B4L | 30.7692 |
7 | 6J3P | B8O | 39.2308 |
8 | 6J3P | B8O | 39.2308 |
9 | 5MG2 | 7M8 | 40 |
10 | 5IGL | BMF | 46.9231 |
11 | 5MLJ | 9ST | 50 |