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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 | 2XJ7 | Kd = 246 nM | GC2 | C10 H18 N2 O4 | CC(=O)N[C@.... |
2 | 2WZH | - | NGO | C8 H14 N O5 | CC1=[NH+][.... |
3 | 4AIU | - | GC3 | C8 H13 N O6 | C([C@@H]1[.... |
4 | 2VVS | Ki = 46 nM | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
5 | 2W66 | Ki = 89 uM | HQ6 | C9 H18 N2 O5 | CC(=O)N[C@.... |
6 | 2X0H | - | 14T | C14 H15 F4 N O6 | c1cc(c(cc1.... |
7 | 5ABG | Ki = 9 nM | V0N | C17 H25 F N2 O4 | CNC(=O)C[C.... |
8 | 4AIS | - | GOA | C2 H4 O3 | C(C(=O)O)O |
9 | 2XM1 | Kd = 8.5 uM | LTM | C8 H14 N2 O5 | CC(=O)N[C@.... |
10 | 2W4X | Kd = 14 uM | STZ | C8 H15 N3 O7 | CN(C(=O)N[.... |
11 | 4UR9 | Kd = 3.1 mM | BK9 | C10 H10 N2 O | CCOc1c2ccc.... |
12 | 2WCA | - | NP6 | C17 H23 N3 O7 | CCCC(=O)N[.... |
13 | 2VVN | - | NHT | C9 H16 N2 O4 S | CCNC1=N[C@.... |
14 | 5ABE | Ki = 890 uM | XQO | C13 H26 N2 O4 | CCCCCN1[C@.... |
15 | 2J4G | Ki = 0.25 uM | NB1 | C10 H17 N O4 S | CCCC1=N[C@.... |
16 | 5MI7 | - | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
17 | 5MI5 | - | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
18 | 2WZI | - | 5FN | C8 H12 F N O5 | CC1=N[C@@H.... |
19 | 2JIW | - | BEU | C9 H16 N2 O4 | CC(=O)N[C@.... |
20 | 2W67 | Ki = 11 uM | F34 | C8 H16 N2 O4 | CC(=O)N[C@.... |
21 | 5ABH | Ki = 1.7 nM | YWN | C13 H26 N2 O4 | CCCCCN1[C@.... |
22 | 2XM2 | Ki = 24 uM | LOG | C8 H14 N2 O6 | CC(=O)N[C@.... |
23 | 5MI6 | - | NHT | C9 H16 N2 O4 S | CCNC1=N[C@.... |
24 | 2J47 | Ki = 3.9 uM | GDV | C17 H21 N4 O5 | CC(=O)N[C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 16 families. | |||||
1 | 2XJ7 | Kd = 246 nM | GC2 | C10 H18 N2 O4 | CC(=O)N[C@.... |
2 | 2WZH | - | NGO | C8 H14 N O5 | CC1=[NH+][.... |
3 | 4AIU | - | GC3 | C8 H13 N O6 | C([C@@H]1[.... |
4 | 2VVS | Ki = 46 nM | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
5 | 2W66 | Ki = 89 uM | HQ6 | C9 H18 N2 O5 | CC(=O)N[C@.... |
6 | 2X0H | - | 14T | C14 H15 F4 N O6 | c1cc(c(cc1.... |
7 | 5ABG | Ki = 9 nM | V0N | C17 H25 F N2 O4 | CNC(=O)C[C.... |
8 | 4AIS | - | GOA | C2 H4 O3 | C(C(=O)O)O |
9 | 2XM1 | Kd = 8.5 uM | LTM | C8 H14 N2 O5 | CC(=O)N[C@.... |
10 | 2W4X | Kd = 14 uM | STZ | C8 H15 N3 O7 | CN(C(=O)N[.... |
11 | 4UR9 | Kd = 3.1 mM | BK9 | C10 H10 N2 O | CCOc1c2ccc.... |
12 | 2WCA | - | NP6 | C17 H23 N3 O7 | CCCC(=O)N[.... |
13 | 2VVN | - | NHT | C9 H16 N2 O4 S | CCNC1=N[C@.... |
14 | 5ABE | Ki = 890 uM | XQO | C13 H26 N2 O4 | CCCCCN1[C@.... |
15 | 2J4G | Ki = 0.25 uM | NB1 | C10 H17 N O4 S | CCCC1=N[C@.... |
16 | 5MI7 | - | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
17 | 5MI5 | - | OAN | C15 H19 N3 O7 | CC(=O)N[C@.... |
18 | 2WZI | - | 5FN | C8 H12 F N O5 | CC1=N[C@@H.... |
19 | 2JIW | - | BEU | C9 H16 N2 O4 | CC(=O)N[C@.... |
20 | 2W67 | Ki = 11 uM | F34 | C8 H16 N2 O4 | CC(=O)N[C@.... |
21 | 5ABH | Ki = 1.7 nM | YWN | C13 H26 N2 O4 | CCCCCN1[C@.... |
22 | 2XM2 | Ki = 24 uM | LOG | C8 H14 N2 O6 | CC(=O)N[C@.... |
23 | 5MI6 | - | NHT | C9 H16 N2 O4 S | CCNC1=N[C@.... |
24 | 2J47 | Ki = 3.9 uM | GDV | C17 H21 N4 O5 | CC(=O)N[C@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | STZ | 1 | 1 |
2 | YX1 | 0.673077 | 0.903226 |
3 | HSQ | 0.612245 | 0.65 |
4 | NAG | 0.612245 | 0.65 |
5 | NDG | 0.612245 | 0.65 |
6 | BM3 | 0.612245 | 0.65 |
7 | A2G | 0.612245 | 0.65 |
8 | NGA | 0.612245 | 0.65 |
9 | BGN | 0.563636 | 0.6 |
10 | SIZ | 0.527273 | 0.603175 |
11 | 9C1 | 0.491525 | 0.619048 |
12 | BG8 | 0.460317 | 0.629032 |
13 | 4UZ | 0.441176 | 0.650794 |
14 | MQG | 0.421053 | 0.730159 |
15 | GDL NAG | 0.405797 | 0.671875 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 1BW | 0.9436 |
2 | CP6 | 0.9252 |
3 | 4WF | 0.9251 |
4 | 0OK | 0.9204 |
5 | S0G | 0.9173 |
6 | VPU | 0.9151 |
7 | HBI | 0.9145 |
8 | AU8 | 0.9132 |
9 | AWE | 0.9123 |
10 | 42R | 0.9112 |
11 | OA4 | 0.9109 |
12 | EF2 | 0.9094 |
13 | 6GP | 0.9079 |
14 | 6EL | 0.9076 |
15 | CPW | 0.9071 |
16 | 92O | 0.9068 |
17 | FWD | 0.9064 |
18 | CGW | 0.9063 |
19 | 5AD | 0.9036 |
20 | 1CY | 0.9018 |
21 | CWD | 0.9002 |
22 | C2M | 0.9001 |
23 | 54E | 0.9001 |
24 | F4U | 0.8999 |
25 | 69K | 0.8998 |
26 | JA3 | 0.8994 |
27 | NHT | 0.8992 |
28 | GZV | 0.8987 |
29 | 4GP | 0.8973 |
30 | X04 | 0.8969 |
31 | MJ5 | 0.8959 |
32 | CH8 | 0.8959 |
33 | BWD | 0.8958 |
34 | GFE | 0.8958 |
35 | Q9P | 0.8955 |
36 | OUB | 0.8954 |
37 | PVQ | 0.8954 |
38 | IWD | 0.8950 |
39 | UQ1 | 0.8946 |
40 | H4B | 0.8944 |
41 | PMP | 0.8940 |
42 | PVK | 0.8936 |
43 | 8MP | 0.8929 |
44 | FPL | 0.8917 |
45 | 1Q4 | 0.8912 |
46 | NEO | 0.8910 |
47 | A4N | 0.8910 |
48 | RVE | 0.8908 |
49 | PLP | 0.8905 |
50 | 6DQ | 0.8905 |
51 | GDL | 0.8902 |
52 | 96Z | 0.8902 |
53 | LTM | 0.8901 |
54 | LVY | 0.8899 |
55 | BNX | 0.8898 |
56 | JO5 | 0.8898 |
57 | F5C | 0.8894 |
58 | PW1 | 0.8890 |
59 | ADN | 0.8886 |
60 | A4T | 0.8886 |
61 | S3C | 0.8880 |
62 | X0T | 0.8874 |
63 | 7G0 | 0.8873 |
64 | CC5 | 0.8857 |
65 | HWD | 0.8857 |
66 | Y70 | 0.8855 |
67 | JOB | 0.8854 |
68 | BHS | 0.8854 |
69 | E9P | 0.8848 |
70 | NAL | 0.8847 |
71 | MW5 | 0.8840 |
72 | L21 | 0.8837 |
73 | PLR | 0.8833 |
74 | AZC | 0.8832 |
75 | NB1 | 0.8828 |
76 | ISC | 0.8823 |
77 | MAG | 0.8822 |
78 | NTF | 0.8820 |
79 | PYU | 0.8819 |
80 | 0GA | 0.8819 |
81 | 51Y | 0.8818 |
82 | 5F1 | 0.8814 |
83 | PXP | 0.8813 |
84 | 4CF | 0.8810 |
85 | G6P | 0.8809 |
86 | NOK | 0.8788 |
87 | 5M2 | 0.8788 |
88 | CP7 | 0.8787 |
89 | 3WO | 0.8786 |
90 | 3WN | 0.8786 |
91 | TRP | 0.8785 |
92 | TCL | 0.8784 |
93 | TGW | 0.8782 |
94 | X2M | 0.8779 |
95 | GB4 | 0.8774 |
96 | GJB | 0.8772 |
97 | DAH | 0.8772 |
98 | LOG | 0.8769 |
99 | BG6 | 0.8765 |
100 | 4Z9 | 0.8755 |
101 | CG | 0.8753 |
102 | B5A | 0.8743 |
103 | TYR | 0.8742 |
104 | AC2 | 0.8741 |
105 | RUG | 0.8738 |
106 | KF5 | 0.8738 |
107 | MIL | 0.8738 |
108 | 2P3 | 0.8726 |
109 | 9GP | 0.8721 |
110 | ENO | 0.8717 |
111 | SNG | 0.8713 |
112 | P2L | 0.8709 |
113 | CJB | 0.8709 |
114 | 6HP | 0.8707 |
115 | WCU | 0.8702 |
116 | 2LT | 0.8699 |
117 | CR1 | 0.8697 |
118 | MMS | 0.8688 |
119 | 4AF | 0.8681 |
120 | GLP | 0.8671 |
121 | BY5 | 0.8669 |
122 | VUP | 0.8664 |
123 | CLU | 0.8660 |
124 | FT6 | 0.8659 |
125 | AMR | 0.8652 |
126 | DKX | 0.8648 |
127 | TMG | 0.8646 |
128 | W1G | 0.8646 |
129 | OX2 | 0.8637 |
130 | NWL | 0.8634 |
131 | ARJ | 0.8633 |
132 | NOC | 0.8629 |
133 | 7N8 | 0.8617 |
134 | DBQ | 0.8616 |
135 | DKZ | 0.8610 |
136 | 833 | 0.8607 |
137 | 3IL | 0.8604 |
138 | 5FD | 0.8593 |
139 | AX8 | 0.8587 |
140 | 5ER | 0.8584 |
141 | CBE | 0.8569 |
142 | 7GP | 0.8565 |
143 | PHI | 0.8564 |
144 | XYP XYS | 0.8546 |
145 | CG8 | 0.8530 |
This union binding pocket(no: 1) in the query (biounit: 5abh.bio2) has 23 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |