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- Structure Biounit | Ligand Information
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3B9G | Ki = 19 uM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
2 | 3EPW | Ki = 4.4 nM | JMQ | C12 H16 N4 O4 | c1c(c2c([n.... |
3 | 2FF1 | Ki = 6.2 nM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
4 | 1KIC | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
5 | 1R4F | - | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
6 | 1KIE | - | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
7 | 3EPX | Ki = 10.8 nM | IMQ | C15 H18 N2 O3 | c1cc2cccnc.... |
8 | 1HP0 | Ki = 0.2 uM | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
9 | 2FF2 | Ki = 6.2 nM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
10 | 4I71 | Ki = 18 nM | AGV | C12 H17 N5 O3 | c1c(c2c([n.... |
11 | 4I74 | - | MBY | C12 H15 N3 O4 S | c1c(c2c(s1.... |
12 | 4I73 | Ki = 190 nM | MBY | C12 H15 N3 O4 S | c1c(c2c(s1.... |
13 | 4I72 | Ki = 0.9 nM | UA2 | C11 H15 N5 O3 | c1c(c2c([n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3B9G | Ki = 19 uM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
2 | 3EPW | Ki = 4.4 nM | JMQ | C12 H16 N4 O4 | c1c(c2c([n.... |
3 | 2FF1 | Ki = 6.2 nM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
4 | 1KIC | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
5 | 1R4F | - | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
6 | 1KIE | - | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
7 | 3EPX | Ki = 10.8 nM | IMQ | C15 H18 N2 O3 | c1cc2cccnc.... |
8 | 1HP0 | Ki = 0.2 uM | AD3 | C11 H14 N4 O4 | c1cnc(c2c1.... |
9 | 2FF2 | Ki = 6.2 nM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
10 | 4I71 | Ki = 18 nM | AGV | C12 H17 N5 O3 | c1c(c2c([n.... |
11 | 4I74 | - | MBY | C12 H15 N3 O4 S | c1c(c2c(s1.... |
12 | 4I73 | Ki = 190 nM | MBY | C12 H15 N3 O4 S | c1c(c2c(s1.... |
13 | 4I72 | Ki = 0.9 nM | UA2 | C11 H15 N5 O3 | c1c(c2c([n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | AGV | 1 | 1 |
2 | 4F0 | 0.512821 | 0.80303 |
3 | TDI | 0.512821 | 0.80303 |
4 | C1Y | 0.5 | 0.80303 |
5 | OS2 | 0.488095 | 0.828125 |
6 | MBY | 0.467532 | 0.808824 |
7 | 2EL | 0.465909 | 0.892308 |
8 | GMD | 0.45977 | 0.875 |
9 | BIG | 0.45977 | 0.779412 |
10 | 4CT | 0.449438 | 0.757143 |
11 | DF9 | 0.444444 | 0.84127 |
12 | 3QA | 0.444444 | 0.892308 |
13 | 4EH | 0.444444 | 0.791045 |
14 | OS3 | 0.43956 | 0.80303 |
15 | HCE | 0.430108 | 0.861538 |
16 | IMQ | 0.417722 | 0.870968 |
17 | JMQ | 0.409639 | 0.838235 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ADN | 0.9229 |
2 | B5A | 0.9157 |
3 | X2M | 0.9060 |
4 | NXB | 0.9058 |
5 | IMH | 0.9041 |
6 | UA2 | 0.9001 |
7 | NOS | 0.8999 |
8 | BC3 | 0.8982 |
9 | 27M | 0.8970 |
10 | CMP | 0.8966 |
11 | 5AD | 0.8960 |
12 | 3D1 | 0.8925 |
13 | 5FD | 0.8924 |
14 | 4WF | 0.8913 |
15 | FMC | 0.8912 |
16 | C4F | 0.8897 |
17 | JA3 | 0.8896 |
18 | QRP | 0.8892 |
19 | 69K | 0.8887 |
20 | PE2 | 0.8885 |
21 | 5F1 | 0.8882 |
22 | KUP | 0.8873 |
23 | 3L1 | 0.8860 |
24 | AX8 | 0.8859 |
25 | SNI | 0.8859 |
26 | P2L | 0.8845 |
27 | 8DA | 0.8840 |
28 | IMV | 0.8828 |
29 | TRP | 0.8824 |
30 | 8P3 | 0.8823 |
31 | NQ7 | 0.8816 |
32 | AFX | 0.8812 |
33 | DIH | 0.8805 |
34 | EXG | 0.8797 |
35 | ACK | 0.8790 |
36 | CL9 | 0.8786 |
37 | NAL | 0.8781 |
38 | Y3J | 0.8776 |
39 | 3G3 | 0.8772 |
40 | 4K2 | 0.8770 |
41 | 6SX | 0.8770 |
42 | A4V | 0.8770 |
43 | RE4 | 0.8753 |
44 | SP1 | 0.8749 |
45 | 0QV | 0.8747 |
46 | 4EU | 0.8741 |
47 | MDR | 0.8726 |
48 | ID8 | 0.8726 |
49 | 5N5 | 0.8714 |
50 | 8HG | 0.8711 |
51 | GNG | 0.8708 |
52 | FT1 | 0.8707 |
53 | 6SW | 0.8701 |
54 | FT2 | 0.8695 |
55 | 7CH | 0.8692 |
56 | BZM | 0.8690 |
57 | 3BH | 0.8690 |
58 | 6J3 | 0.8680 |
59 | FMB | 0.8679 |
60 | 5ER | 0.8678 |
61 | 94M | 0.8677 |
62 | 5ID | 0.8667 |
63 | ITW | 0.8666 |
64 | ZJB | 0.8665 |
65 | RP1 | 0.8662 |
66 | 7WD | 0.8652 |
67 | A4D | 0.8635 |
68 | 2FA | 0.8627 |
69 | KTM | 0.8626 |
70 | 5CJ | 0.8625 |
71 | Q9P | 0.8625 |
72 | QQX | 0.8623 |
73 | QQY | 0.8614 |
74 | 43F | 0.8603 |
75 | 2L2 | 0.8603 |
76 | H4B | 0.8585 |
77 | 0QX | 0.8575 |
78 | FB4 | 0.8575 |
79 | IWH | 0.8574 |
80 | QEI | 0.8571 |
81 | FTU | 0.8557 |
82 | WG8 | 0.8551 |
83 | 7XX | 0.8547 |
84 | T3P | 0.8542 |
This union binding pocket(no: 1) in the query (biounit: 4i71.bio1) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1YOE | RIB | 33.5404 |
This union binding pocket(no: 2) in the query (biounit: 4i71.bio1) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |