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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 21 families. | |||||
1 | 2X0Y | Ki = 25 uM | X0T | C10 H14 N4 O4 | CN1c2c(n(c.... |
2 | 2XPK | Ki = 0.005 nM | Z0M | C19 H25 N3 O4 S | c1ccc(cc1).... |
3 | 2WB5 | - | VGB | C19 H26 N3 O4 | CCC(=O)N[C.... |
4 | 2VUR | ic50 = 30 uM | YX1 | C8 H17 N3 O7 | CN(C(=O)N[.... |
5 | 2CBJ | Ki = 5.4 nM | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
6 | 7KHV | ic50 = 3300 nM | X1A | C18 H22 N8 O S | Cc1cc(n2c(.... |
7 | 2J62 | Ki = 4.6 pM | GSZ | C20 H28 N3 O4 | CC(C)C(=O).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 16 families. | |||||
1 | 2X0Y | Ki = 25 uM | X0T | C10 H14 N4 O4 | CN1c2c(n(c.... |
2 | 2XPK | Ki = 0.005 nM | Z0M | C19 H25 N3 O4 S | c1ccc(cc1).... |
3 | 2WB5 | - | VGB | C19 H26 N3 O4 | CCC(=O)N[C.... |
4 | 2VUR | ic50 = 30 uM | YX1 | C8 H17 N3 O7 | CN(C(=O)N[.... |
5 | 2CBJ | Ki = 5.4 nM | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
6 | 7KHV | ic50 = 3300 nM | X1A | C18 H22 N8 O S | Cc1cc(n2c(.... |
7 | 2J62 | Ki = 4.6 pM | GSZ | C20 H28 N3 O4 | CC(C)C(=O).... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | YX1 | 1 | 1 |
2 | STZ | 0.673077 | 0.903226 |
3 | HSQ | 0.625 | 0.65 |
4 | NAG | 0.625 | 0.65 |
5 | NDG | 0.625 | 0.65 |
6 | BM3 | 0.625 | 0.65 |
7 | A2G | 0.625 | 0.65 |
8 | NGA | 0.625 | 0.65 |
9 | BGN | 0.545455 | 0.6 |
10 | SIZ | 0.537037 | 0.603175 |
11 | 9C1 | 0.5 | 0.619048 |
12 | BG8 | 0.467742 | 0.629032 |
13 | MQG | 0.428571 | 0.758065 |
14 | 4UZ | 0.426471 | 0.650794 |
15 | GDL NAG | 0.411765 | 0.646154 |
16 | MAN NAG | 0.402985 | 0.650794 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 1BW | 0.9436 |
2 | CP6 | 0.9252 |
3 | 4WF | 0.9251 |
4 | S0G | 0.9173 |
5 | VPU | 0.9163 |
6 | H4B | 0.9127 |
7 | 42R | 0.9112 |
8 | OA4 | 0.9109 |
9 | NHT | 0.9096 |
10 | EF2 | 0.9094 |
11 | 6EL | 0.9076 |
12 | CPW | 0.9071 |
13 | 92O | 0.9068 |
14 | CGW | 0.9063 |
15 | 69K | 0.9023 |
16 | 1CY | 0.9018 |
17 | MUR | 0.9005 |
18 | JA3 | 0.9002 |
19 | C2M | 0.9001 |
20 | F4U | 0.8999 |
21 | FWD | 0.8985 |
22 | 8MP | 0.8980 |
23 | X04 | 0.8969 |
24 | GZV | 0.8963 |
25 | CH8 | 0.8959 |
26 | MJ5 | 0.8959 |
27 | GFE | 0.8958 |
28 | Q9P | 0.8955 |
29 | OUB | 0.8954 |
30 | IWD | 0.8950 |
31 | PW1 | 0.8949 |
32 | UQ1 | 0.8946 |
33 | PMP | 0.8940 |
34 | PVK | 0.8925 |
35 | A6H | 0.8924 |
36 | FPL | 0.8917 |
37 | 1Q4 | 0.8912 |
38 | PVQ | 0.8909 |
39 | RVE | 0.8908 |
40 | PLP | 0.8905 |
41 | 6DQ | 0.8905 |
42 | 96Z | 0.8902 |
43 | GDL | 0.8902 |
44 | 4GP | 0.8902 |
45 | CWD | 0.8900 |
46 | 6GP | 0.8899 |
47 | LVY | 0.8899 |
48 | JO5 | 0.8898 |
49 | BNX | 0.8898 |
50 | F5C | 0.8894 |
51 | 3WO | 0.8893 |
52 | 3WN | 0.8893 |
53 | ADN | 0.8889 |
54 | 7G0 | 0.8873 |
55 | BWD | 0.8864 |
56 | Y70 | 0.8855 |
57 | MW5 | 0.8849 |
58 | E9P | 0.8848 |
59 | NAL | 0.8847 |
60 | PLR | 0.8841 |
61 | L21 | 0.8837 |
62 | 51Y | 0.8834 |
63 | CG | 0.8832 |
64 | S3C | 0.8830 |
65 | MAG | 0.8822 |
66 | NTF | 0.8820 |
67 | 0GA | 0.8819 |
68 | PYU | 0.8819 |
69 | GJB | 0.8815 |
70 | PXP | 0.8813 |
71 | 4CF | 0.8810 |
72 | G6P | 0.8809 |
73 | AZC | 0.8788 |
74 | NOK | 0.8788 |
75 | 5M2 | 0.8788 |
76 | TRP | 0.8785 |
77 | NB1 | 0.8785 |
78 | TCL | 0.8784 |
79 | TGW | 0.8782 |
80 | LTM | 0.8781 |
81 | B5A | 0.8778 |
82 | DAH | 0.8772 |
83 | BC3 | 0.8766 |
84 | DBS | 0.8766 |
85 | BG6 | 0.8765 |
86 | D1Y | 0.8760 |
87 | 4Z9 | 0.8755 |
88 | P2L | 0.8751 |
89 | TYR | 0.8742 |
90 | AC2 | 0.8741 |
91 | Z25 | 0.8740 |
92 | HWD | 0.8735 |
93 | LOG | 0.8734 |
94 | ENO | 0.8717 |
95 | SNG | 0.8713 |
96 | 6HP | 0.8707 |
97 | WCU | 0.8702 |
98 | GB4 | 0.8701 |
99 | 2LT | 0.8699 |
100 | CR1 | 0.8697 |
101 | ARJ | 0.8691 |
102 | MMS | 0.8688 |
103 | RUG | 0.8681 |
104 | 4AF | 0.8681 |
105 | GLP | 0.8671 |
106 | W1G | 0.8669 |
107 | 4KR | 0.8666 |
108 | BY5 | 0.8659 |
109 | AMR | 0.8652 |
110 | CUH | 0.8648 |
111 | PLP PMP | 0.8641 |
112 | NWL | 0.8634 |
113 | CLU | 0.8633 |
114 | NOC | 0.8629 |
115 | 3LJ | 0.8626 |
116 | GA2 | 0.8625 |
117 | 7N8 | 0.8617 |
118 | DBQ | 0.8616 |
119 | FT3 | 0.8615 |
120 | 5S9 | 0.8606 |
121 | 9GP | 0.8603 |
122 | 88R | 0.8593 |
123 | 5ER | 0.8573 |
124 | 7GP | 0.8571 |
125 | CBE | 0.8569 |
126 | 3IL | 0.8565 |
127 | NPL | 0.8554 |
128 | CG8 | 0.8547 |
129 | XYS XYP | 0.8533 |
130 | YUG | 0.8527 |
131 | GC3 | 0.8527 |
132 | 4BF | 0.8525 |