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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 5V59 | - | 8X1 | C14 H19 N7 O7 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3HXX | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
2 | 3HXU | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
3 | 3HXW | - | SSA | C13 H19 N7 O8 S | c1nc(c2c(n.... |
4 | 3HXZ | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
5 | 3HXV | - | G5A | C12 H17 N7 O7 S | c1nc(c2c(n.... |
6 | 3HXY | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
7 | 3HY0 | - | G5A | C12 H17 N7 O7 S | c1nc(c2c(n.... |
8 | 5V59 | - | 8X1 | C14 H19 N7 O7 S | c1nc(c2c(n.... |
9 | 1YFS | - | ALA | C3 H7 N O2 | C[C@@H](C(.... |
10 | 1YGB | - | SER | C3 H7 N O3 | C([C@@H](C.... |
11 | 1YFT | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 8X1 | 1 | 1 |
2 | P5A | 0.892857 | 0.94382 |
3 | G5A | 0.72093 | 0.965116 |
4 | 54H | 0.7 | 0.88764 |
5 | VMS | 0.7 | 0.88764 |
6 | A5A | 0.696629 | 0.908046 |
7 | SSA | 0.688889 | 0.942529 |
8 | 52H | 0.681319 | 0.877778 |
9 | DSZ | 0.677419 | 0.920455 |
10 | TSB | 0.673913 | 0.897727 |
11 | 5CA | 0.673913 | 0.942529 |
12 | 53H | 0.673913 | 0.877778 |
13 | 5AS | 0.670588 | 0.898876 |
14 | LSS | 0.659574 | 0.9 |
15 | NSS | 0.659574 | 0.920455 |
16 | NVA LMS | 0.652632 | 0.911111 |
17 | GSU | 0.639175 | 0.942529 |
18 | KAA | 0.639175 | 0.954545 |
19 | LMS | 0.638554 | 0.906977 |
20 | B1U | 0.623762 | 0.831579 |
21 | 8PZ | 0.613861 | 0.920455 |
22 | YSA | 0.607843 | 0.920455 |
23 | SON | 0.588889 | 0.766667 |
24 | 4YB | 0.584906 | 0.921348 |
25 | WSA | 0.577982 | 0.931035 |
26 | PR8 | 0.574257 | 0.802198 |
27 | 8Q2 | 0.572727 | 0.89011 |
28 | 649 | 0.563636 | 0.901099 |
29 | AMP | 0.563218 | 0.75 |
30 | A | 0.563218 | 0.75 |
31 | AMP MG | 0.556818 | 0.738636 |
32 | AOC | 0.550562 | 0.674157 |
33 | CA0 | 0.548387 | 0.755556 |
34 | A2D | 0.544444 | 0.752809 |
35 | 45A | 0.544444 | 0.733333 |
36 | ABM | 0.544444 | 0.733333 |
37 | KG4 | 0.542553 | 0.755556 |
38 | 3DH | 0.54023 | 0.655556 |
39 | SRA | 0.539326 | 0.775281 |
40 | AT4 | 0.537634 | 0.766667 |
41 | 5N5 | 0.536585 | 0.689655 |
42 | LEU LMS | 0.533981 | 0.827957 |
43 | A12 | 0.532609 | 0.747253 |
44 | BA3 | 0.532609 | 0.752809 |
45 | AP2 | 0.532609 | 0.747253 |
46 | ADX | 0.531915 | 0.863636 |
47 | AU1 | 0.531915 | 0.755556 |
48 | ADN | 0.530864 | 0.689655 |
49 | XYA | 0.530864 | 0.689655 |
50 | RAB | 0.530864 | 0.689655 |
51 | 5AL | 0.530612 | 0.764045 |
52 | 8LE | 0.530612 | 0.73913 |
53 | V2G | 0.530612 | 0.8 |
54 | 5CD | 0.53012 | 0.659091 |
55 | SLU | 0.529412 | 0.868132 |
56 | B4P | 0.526882 | 0.752809 |
57 | AP5 | 0.526882 | 0.752809 |
58 | ADP | 0.526882 | 0.752809 |
59 | QA7 | 0.524752 | 0.73913 |
60 | ADP MG | 0.521277 | 0.75 |
61 | AN2 | 0.521277 | 0.764045 |
62 | ADP BEF | 0.521277 | 0.75 |
63 | GAP | 0.520408 | 0.775281 |
64 | M33 | 0.515789 | 0.744444 |
65 | APC MG | 0.515464 | 0.733333 |
66 | A4D | 0.511905 | 0.689655 |
67 | HEJ | 0.510417 | 0.752809 |
68 | ATP | 0.510417 | 0.752809 |
69 | 50T | 0.510417 | 0.725275 |
70 | ACP | 0.510417 | 0.755556 |
71 | 5X8 | 0.510417 | 0.704545 |
72 | DTA | 0.505747 | 0.685393 |
73 | APC | 0.505155 | 0.747253 |
74 | APR | 0.505155 | 0.752809 |
75 | AR6 | 0.505155 | 0.752809 |
76 | 5FA | 0.505155 | 0.752809 |
77 | PRX | 0.505155 | 0.736264 |
78 | AQP | 0.505155 | 0.752809 |
79 | TAT | 0.50505 | 0.766667 |
80 | T99 | 0.50505 | 0.766667 |
81 | ANP | 0.50505 | 0.755556 |
82 | SRP | 0.504951 | 0.806818 |
83 | 8LH | 0.504951 | 0.766667 |
84 | 9ZA | 0.504854 | 0.75 |
85 | 9ZD | 0.504854 | 0.75 |
86 | AD9 | 0.5 | 0.736264 |
87 | ADV | 0.5 | 0.747253 |
88 | MTA | 0.5 | 0.655556 |
89 | ATP MG | 0.5 | 0.75 |
90 | 4AD | 0.5 | 0.777778 |
91 | A3R | 0.5 | 0.788889 |
92 | ADP PO3 | 0.5 | 0.75 |
93 | AGS | 0.5 | 0.777778 |
94 | A1R | 0.5 | 0.788889 |
95 | RBY | 0.5 | 0.747253 |
96 | TXA | 0.495327 | 0.747253 |
97 | AHX | 0.495238 | 0.8 |
98 | DLL | 0.495238 | 0.764045 |
99 | DAL AMP | 0.495146 | 0.744444 |
100 | 8LQ | 0.495146 | 0.766667 |
101 | ANP MG | 0.49505 | 0.764045 |
102 | BEF ADP | 0.494949 | 0.733333 |
103 | H1Q | 0.494845 | 0.741573 |
104 | A3N | 0.494624 | 0.666667 |
105 | EP4 | 0.494253 | 0.641304 |
106 | 3UK | 0.490566 | 0.755556 |
107 | 8QN | 0.490385 | 0.764045 |
108 | OOB | 0.490385 | 0.764045 |
109 | QXP | 0.490385 | 0.844444 |
110 | ACQ | 0.49 | 0.755556 |
111 | GJV | 0.489362 | 0.695652 |
112 | 6RE | 0.48913 | 0.703297 |
113 | M2T | 0.488636 | 0.645161 |
114 | PAJ | 0.485714 | 0.734043 |
115 | AMO | 0.485714 | 0.786517 |
116 | 9K8 | 0.481481 | 0.737374 |
117 | NB8 | 0.481481 | 0.78022 |
118 | 3OD | 0.481481 | 0.755556 |
119 | 00A | 0.481132 | 0.731183 |
120 | MAP | 0.480769 | 0.73913 |
121 | A22 | 0.480769 | 0.744444 |
122 | VO4 ADP | 0.480392 | 0.736264 |
123 | ALF ADP | 0.480392 | 0.702128 |
124 | ATF | 0.480392 | 0.728261 |
125 | J7C | 0.478723 | 0.711111 |
126 | NWW | 0.476744 | 0.62069 |
127 | OAD | 0.476636 | 0.755556 |
128 | 25A | 0.47619 | 0.752809 |
129 | 6YZ | 0.475728 | 0.755556 |
130 | NX8 | 0.475248 | 0.684783 |
131 | 9SN | 0.472727 | 0.723404 |
132 | B5V | 0.472222 | 0.747253 |
133 | LAD | 0.472222 | 0.811111 |
134 | WAQ | 0.472222 | 0.769231 |
135 | YLY | 0.472 | 0.768421 |
136 | ADQ | 0.471698 | 0.755556 |
137 | HQG | 0.471154 | 0.744444 |
138 | LAQ | 0.469565 | 0.755319 |
139 | 7C5 | 0.469027 | 0.677419 |
140 | FA5 | 0.468468 | 0.786517 |
141 | DSH | 0.468085 | 0.711111 |
142 | NEC | 0.468085 | 0.651685 |
143 | ME8 | 0.46789 | 0.774194 |
144 | PTJ | 0.46789 | 0.723404 |
145 | 1ZZ | 0.46789 | 0.71875 |
146 | BIS | 0.46789 | 0.731183 |
147 | JNT | 0.46729 | 0.775281 |
148 | LPA AMP | 0.465517 | 0.736842 |
149 | SAH | 0.465347 | 0.707865 |
150 | 7MD | 0.464912 | 0.813187 |
151 | SFG | 0.464646 | 0.693182 |
152 | XAH | 0.464286 | 0.813187 |
153 | MYR AMP | 0.463636 | 0.701031 |
154 | QXG | 0.462963 | 0.835165 |
155 | 9X8 | 0.462963 | 0.758242 |
156 | ADP BMA | 0.462963 | 0.736264 |
157 | ZAS | 0.462366 | 0.688889 |
158 | OZV | 0.462264 | 0.752809 |
159 | 5SV | 0.462264 | 0.705263 |
160 | NAX | 0.461538 | 0.763441 |
161 | DND | 0.461538 | 0.747253 |
162 | TAD | 0.46087 | 0.752688 |
163 | AMP DBH | 0.460177 | 0.698925 |
164 | NWZ | 0.46 | 0.673913 |
165 | R2V | 0.458716 | 0.844444 |
166 | S4M | 0.458333 | 0.677083 |
167 | TXE | 0.457627 | 0.75 |
168 | NWQ | 0.456522 | 0.606742 |
169 | SA8 | 0.455446 | 0.677419 |
170 | B5Y | 0.455357 | 0.73913 |
171 | B5M | 0.455357 | 0.73913 |
172 | NAD IBO | 0.453782 | 0.752809 |
173 | NAD TDB | 0.453782 | 0.752809 |
174 | MAO | 0.453608 | 0.723404 |
175 | N5O | 0.452632 | 0.724138 |
176 | A3G | 0.452632 | 0.735632 |
177 | ARG AMP | 0.452174 | 0.765957 |
178 | 4UU | 0.452174 | 0.73913 |
179 | SAI | 0.45098 | 0.681319 |
180 | 25L | 0.45045 | 0.744444 |
181 | 4UW | 0.449153 | 0.715789 |
182 | 6V0 | 0.449153 | 0.741935 |
183 | SMM | 0.447619 | 0.677083 |
184 | S7M | 0.447619 | 0.680851 |
185 | V47 | 0.447619 | 0.681818 |
186 | 4UV | 0.447368 | 0.73913 |
187 | SAM | 0.446602 | 0.680851 |
188 | OMR | 0.445378 | 0.71134 |
189 | AHZ | 0.444444 | 0.71875 |
190 | A7D | 0.444444 | 0.715909 |
191 | G3A | 0.443478 | 0.723404 |
192 | EO7 | 0.443299 | 0.866667 |
193 | N5A | 0.443299 | 0.701149 |
194 | 139 | 0.442623 | 0.744681 |
195 | KMQ | 0.442478 | 0.728261 |
196 | EEM | 0.442308 | 0.645833 |
197 | 7MC | 0.441667 | 0.795699 |
198 | FYA | 0.441441 | 0.764045 |
199 | JB6 | 0.441441 | 0.788889 |
200 | 48N | 0.440678 | 0.741935 |
201 | KOY | 0.440678 | 0.7 |
202 | YLP | 0.440678 | 0.776596 |
203 | MHZ | 0.44 | 0.6875 |
204 | G5P | 0.439655 | 0.723404 |
205 | CNA | 0.439024 | 0.766667 |
206 | NAI | 0.436975 | 0.731183 |
207 | TXD | 0.436975 | 0.75 |
208 | UP5 | 0.436975 | 0.73913 |
209 | 3AM | 0.43617 | 0.738636 |
210 | GTA | 0.435897 | 0.701031 |
211 | DQV | 0.435897 | 0.764045 |
212 | 5AD | 0.435294 | 0.609195 |
213 | IOT | 0.434426 | 0.768421 |
214 | TYM | 0.433333 | 0.786517 |
215 | AF3 ADP 3PG | 0.433333 | 0.715789 |
216 | ALF ADP 3PG | 0.433333 | 0.715789 |
217 | NAD | 0.432 | 0.764045 |
218 | 0UM | 0.431193 | 0.688172 |
219 | YLA | 0.430894 | 0.776596 |
220 | A3S | 0.43 | 0.724138 |
221 | ATP A | 0.429825 | 0.741573 |
222 | ATP A A A | 0.429825 | 0.741573 |
223 | 4TC | 0.429752 | 0.741935 |
224 | UPA | 0.429752 | 0.75 |
225 | YLC | 0.429752 | 0.793478 |
226 | YLB | 0.429752 | 0.776596 |
227 | L3W | 0.429752 | 0.747253 |
228 | 594 | 0.429688 | 0.826531 |
229 | SXZ | 0.428571 | 0.680851 |
230 | BT5 | 0.428571 | 0.75 |
231 | AR6 AR6 | 0.42735 | 0.733333 |
232 | A5D | 0.427184 | 0.685393 |
233 | A4P | 0.42623 | 0.72449 |
234 | KY2 | 0.425926 | 0.680851 |
235 | A2P | 0.424242 | 0.738636 |
236 | A3P | 0.424242 | 0.75 |
237 | F2R | 0.424 | 0.776596 |
238 | K15 | 0.423423 | 0.65625 |
239 | GEK | 0.422018 | 0.722222 |
240 | A3T | 0.421569 | 0.693182 |
241 | AMP NAD | 0.420635 | 0.744444 |
242 | K2K | 0.419643 | 0.684783 |
243 | T5A | 0.419355 | 0.721649 |
244 | K3K | 0.417391 | 0.663043 |
245 | BS5 | 0.416 | 0.831579 |
246 | AYB | 0.416 | 0.768421 |
247 | AFH | 0.415254 | 0.734043 |
248 | GA7 | 0.415254 | 0.747253 |
249 | AAT | 0.415094 | 0.695652 |
250 | 7D5 | 0.414894 | 0.741573 |
251 | 62X | 0.414414 | 0.642857 |
252 | A3D | 0.414062 | 0.755556 |
253 | 7D7 | 0.413793 | 0.666667 |
254 | D4F | 0.412214 | 0.736842 |
255 | 3AD | 0.411111 | 0.697674 |
256 | NAJ PZO | 0.410853 | 0.723404 |
257 | A6D | 0.410714 | 0.65625 |
258 | 2AM | 0.410526 | 0.730337 |
259 | K3E | 0.410256 | 0.673913 |
260 | 4TA | 0.409449 | 0.71134 |
261 | COD | 0.409449 | 0.770833 |
262 | BTX | 0.409449 | 0.757895 |
263 | 2VA | 0.407767 | 0.677778 |
264 | J4G | 0.40708 | 0.797753 |
265 | SFB | 0.406504 | 0.829787 |
266 | AP0 | 0.406504 | 0.705263 |
267 | DZD | 0.40625 | 0.752688 |
268 | V3L | 0.40566 | 0.752809 |
269 | KYB | 0.405405 | 0.680851 |
270 | 67D | 0.404762 | 0.9 |
271 | 590 | 0.404412 | 0.836735 |
272 | PPS | 0.401869 | 0.842697 |
273 | K2W | 0.401709 | 0.688172 |
274 | KYE | 0.401709 | 0.684211 |
275 | EU9 | 0.401639 | 0.693878 |
276 | ATR | 0.4 | 0.730337 |
277 | PAP | 0.4 | 0.741573 |
278 | NVA 2AD | 0.4 | 0.703297 |
279 | KB1 | 0.4 | 0.670213 |