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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 271 families. | |||||
1 | 4OAV | - | PO4 PO4 A A A A PO4 | n/a | n/a |
2 | 4O1P | - | 25L | C30 H40 N15 O25 P5 | c1nc(c2c(n.... |
3 | 6M11 | ic50 = 33 uM | B49 | C22 H27 F N4 O2 | CCN(CC)CCN.... |
4 | 6M12 | ic50 = 7.6 uM | J60 | C22 H27 Cl N4 O2 | CCN(CC)CCN.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 223 families. | |||||
1 | 4OAV | - | PO4 PO4 A A A A PO4 | n/a | n/a |
2 | 4O1P | - | 25L | C30 H40 N15 O25 P5 | c1nc(c2c(n.... |
3 | 6M11 | ic50 = 33 uM | B49 | C22 H27 F N4 O2 | CCN(CC)CCN.... |
4 | 6M12 | ic50 = 7.6 uM | J60 | C22 H27 Cl N4 O2 | CCN(CC)CCN.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ANP | 1 | 1 |
2 | A2D | 0.810811 | 0.945205 |
3 | ADP | 0.802632 | 0.972222 |
4 | AP5 | 0.802632 | 0.945205 |
5 | B4P | 0.802632 | 0.945205 |
6 | BA3 | 0.789474 | 0.945205 |
7 | AU1 | 0.782051 | 1 |
8 | ATP | 0.772152 | 0.972222 |
9 | HEJ | 0.772152 | 0.972222 |
10 | AN2 | 0.769231 | 0.986111 |
11 | AT4 | 0.769231 | 0.933333 |
12 | AQP | 0.7625 | 0.972222 |
13 | 5FA | 0.7625 | 0.972222 |
14 | M33 | 0.759494 | 0.932432 |
15 | MAP | 0.752941 | 0.972973 |
16 | ACP | 0.75 | 0.945946 |
17 | APR | 0.740741 | 0.945205 |
18 | AR6 | 0.740741 | 0.945205 |
19 | ACQ | 0.73494 | 0.945946 |
20 | AD9 | 0.731707 | 0.945946 |
21 | AGS | 0.731707 | 0.921053 |
22 | KG4 | 0.728395 | 0.92 |
23 | AMP | 0.723684 | 0.944444 |
24 | A | 0.723684 | 0.944444 |
25 | ATF | 0.717647 | 0.933333 |
26 | CA0 | 0.716049 | 0.92 |
27 | ADX | 0.716049 | 0.851852 |
28 | 6YZ | 0.709302 | 0.945946 |
29 | 50T | 0.707317 | 0.932432 |
30 | PRX | 0.698795 | 0.87013 |
31 | ABM | 0.696203 | 0.893333 |
32 | 45A | 0.696203 | 0.893333 |
33 | AMP MG | 0.692308 | 0.90411 |
34 | HQG | 0.681818 | 0.958904 |
35 | A12 | 0.679012 | 0.933333 |
36 | AP2 | 0.679012 | 0.933333 |
37 | APC | 0.678571 | 0.933333 |
38 | TAT | 0.674419 | 0.933333 |
39 | T99 | 0.674419 | 0.933333 |
40 | A22 | 0.674157 | 0.958904 |
41 | SRA | 0.670886 | 0.894737 |
42 | SRP | 0.670455 | 0.883117 |
43 | 5AL | 0.666667 | 0.906667 |
44 | 8LE | 0.666667 | 0.871795 |
45 | ADP BEF | 0.662651 | 0.917808 |
46 | ADP MG | 0.662651 | 0.917808 |
47 | ADQ | 0.659341 | 0.92 |
48 | A1R | 0.659341 | 0.884615 |
49 | A3R | 0.659341 | 0.884615 |
50 | QA7 | 0.655556 | 0.871795 |
51 | JNT | 0.652174 | 0.92 |
52 | 8LH | 0.651685 | 0.883117 |
53 | 3OD | 0.648936 | 0.92 |
54 | BIS | 0.648936 | 0.909091 |
55 | 5SV | 0.648352 | 0.82716 |
56 | V2G | 0.647727 | 0.897436 |
57 | 9X8 | 0.645161 | 0.896104 |
58 | OAD | 0.645161 | 0.92 |
59 | 25L | 0.642105 | 0.958904 |
60 | AMO | 0.641304 | 0.907895 |
61 | ANP MG | 0.640449 | 0.958904 |
62 | 8LQ | 0.637363 | 0.883117 |
63 | G5P | 0.636364 | 0.897436 |
64 | DLL | 0.634409 | 0.906667 |
65 | 00A | 0.634409 | 0.860759 |
66 | AHX | 0.634409 | 0.897436 |
67 | RBY | 0.632184 | 0.907895 |
68 | ATP MG | 0.632184 | 0.917808 |
69 | APC MG | 0.632184 | 0.893333 |
70 | ADV | 0.632184 | 0.907895 |
71 | ADP PO3 | 0.632184 | 0.917808 |
72 | NB8 | 0.631579 | 0.897436 |
73 | OZV | 0.630435 | 0.945205 |
74 | 8QN | 0.630435 | 0.906667 |
75 | OOB | 0.630435 | 0.906667 |
76 | 25A | 0.630435 | 0.945205 |
77 | G3A | 0.626263 | 0.897436 |
78 | BEF ADP | 0.625 | 0.893333 |
79 | 4AD | 0.623656 | 0.896104 |
80 | PAJ | 0.623656 | 0.8625 |
81 | LAD | 0.621053 | 0.839506 |
82 | ME8 | 0.614583 | 0.819277 |
83 | 1ZZ | 0.614583 | 0.819277 |
84 | TXA | 0.614583 | 0.907895 |
85 | GTA | 0.613861 | 0.864198 |
86 | 9ZA | 0.612903 | 0.909091 |
87 | 9ZD | 0.612903 | 0.909091 |
88 | KMQ | 0.612245 | 0.907895 |
89 | 3UK | 0.610526 | 0.894737 |
90 | SON | 0.604651 | 0.907895 |
91 | ALF ADP | 0.604396 | 0.848101 |
92 | VO4 ADP | 0.604396 | 0.92 |
93 | WAQ | 0.604167 | 0.860759 |
94 | B5V | 0.604167 | 0.883117 |
95 | PR8 | 0.604167 | 0.829268 |
96 | 4UV | 0.6 | 0.871795 |
97 | GAP | 0.6 | 0.87013 |
98 | FYA | 0.597938 | 0.881579 |
99 | PTJ | 0.597938 | 0.873418 |
100 | LMS | 0.597561 | 0.829268 |
101 | UP5 | 0.596154 | 0.896104 |
102 | FA5 | 0.59596 | 0.883117 |
103 | PAP | 0.595506 | 0.958333 |
104 | A4P | 0.59434 | 0.823529 |
105 | XAH | 0.59 | 0.841463 |
106 | AFH | 0.588235 | 0.8625 |
107 | 4UU | 0.588235 | 0.871795 |
108 | 9SN | 0.585859 | 0.85 |
109 | 2A5 | 0.58427 | 0.894737 |
110 | T5A | 0.583333 | 0.821429 |
111 | DQV | 0.582524 | 0.932432 |
112 | NAI | 0.580952 | 0.884615 |
113 | B5M | 0.58 | 0.871795 |
114 | B5Y | 0.58 | 0.871795 |
115 | ITT | 0.579545 | 0.917808 |
116 | ATR | 0.577778 | 0.944444 |
117 | OMR | 0.575472 | 0.831325 |
118 | 5AS | 0.574713 | 0.781609 |
119 | YLP | 0.571429 | 0.8 |
120 | 48N | 0.571429 | 0.873418 |
121 | AP0 | 0.570093 | 0.873418 |
122 | 4TC | 0.570093 | 0.873418 |
123 | 7D3 | 0.569767 | 0.881579 |
124 | ADJ | 0.568807 | 0.831325 |
125 | DAL AMP | 0.568421 | 0.881579 |
126 | GNP | 0.568421 | 0.922078 |
127 | 9GM | 0.568421 | 0.922078 |
128 | NAX | 0.566038 | 0.851852 |
129 | DND | 0.566038 | 0.907895 |
130 | 6V0 | 0.566038 | 0.873418 |
131 | 4UW | 0.566038 | 0.839506 |
132 | TXD | 0.566038 | 0.884615 |
133 | ADN | 0.565789 | 0.821918 |
134 | XYA | 0.565789 | 0.821918 |
135 | RAB | 0.565789 | 0.821918 |
136 | AOC | 0.564706 | 0.8 |
137 | 7D4 | 0.561798 | 0.881579 |
138 | ADP BMA | 0.561224 | 0.894737 |
139 | TYM | 0.560748 | 0.883117 |
140 | TXE | 0.560748 | 0.884615 |
141 | GA7 | 0.557692 | 0.883117 |
142 | YLC | 0.555556 | 0.819277 |
143 | YLB | 0.555556 | 0.8 |
144 | L3W | 0.555556 | 0.907895 |
145 | 139 | 0.554545 | 0.851852 |
146 | 5N5 | 0.551282 | 0.797297 |
147 | JB6 | 0.55 | 0.860759 |
148 | LAQ | 0.54717 | 0.819277 |
149 | F2R | 0.544643 | 0.843373 |
150 | MYR AMP | 0.544554 | 0.797619 |
151 | A4D | 0.544304 | 0.797297 |
152 | 5CD | 0.544304 | 0.783784 |
153 | 80F | 0.54386 | 0.821429 |
154 | 7MD | 0.542857 | 0.864198 |
155 | 6AD | 0.542553 | 0.886076 |
156 | A2R | 0.541667 | 0.958904 |
157 | UPA | 0.541284 | 0.884615 |
158 | YLA | 0.540541 | 0.8 |
159 | BTX | 0.539823 | 0.821429 |
160 | COD | 0.539823 | 0.793103 |
161 | G5A | 0.537634 | 0.781609 |
162 | HFD | 0.537634 | 0.921053 |
163 | JSQ | 0.537634 | 0.921053 |
164 | CNA | 0.535714 | 0.907895 |
165 | AYB | 0.535714 | 0.790698 |
166 | 3DH | 0.535714 | 0.753247 |
167 | BT5 | 0.535088 | 0.811765 |
168 | ATP A | 0.533981 | 0.905405 |
169 | ATP A A A | 0.533981 | 0.905405 |
170 | IOT | 0.531532 | 0.811765 |
171 | MTA | 0.53012 | 0.753247 |
172 | 3AM | 0.529412 | 0.90411 |
173 | A3P | 0.52809 | 0.944444 |
174 | NAD | 0.526316 | 0.906667 |
175 | PPS | 0.526316 | 0.851852 |
176 | NO7 | 0.525773 | 0.907895 |
177 | EP4 | 0.52439 | 0.734177 |
178 | 7D5 | 0.52381 | 0.855263 |
179 | AMP DBH | 0.52381 | 0.87013 |
180 | J7C | 0.522727 | 0.75 |
181 | H1Q | 0.521739 | 0.88 |
182 | A5A | 0.520833 | 0.809524 |
183 | EAD | 0.520661 | 0.851852 |
184 | TSB | 0.520408 | 0.821429 |
185 | AHZ | 0.518519 | 0.797619 |
186 | M2T | 0.518072 | 0.716049 |
187 | DTA | 0.518072 | 0.766234 |
188 | 6RE | 0.517241 | 0.740741 |
189 | A3D | 0.517241 | 0.894737 |
190 | YLY | 0.516949 | 0.790698 |
191 | SSA | 0.515464 | 0.802326 |
192 | NA7 | 0.514852 | 0.933333 |
193 | AR6 AR6 | 0.514019 | 0.893333 |
194 | ARG AMP | 0.514019 | 0.809524 |
195 | 7MC | 0.513514 | 0.843373 |
196 | A2P | 0.511111 | 0.930556 |
197 | VMS | 0.510204 | 0.790698 |
198 | 54H | 0.510204 | 0.790698 |
199 | 52H | 0.510204 | 0.781609 |
200 | TAD | 0.509259 | 0.8625 |
201 | NAQ | 0.508333 | 0.85 |
202 | A3N | 0.505618 | 0.766234 |
203 | CUU | 0.505376 | 0.945205 |
204 | AV2 | 0.505155 | 0.893333 |
205 | 53H | 0.50505 | 0.781609 |
206 | 5CA | 0.50505 | 0.802326 |
207 | 8X1 | 0.50505 | 0.755556 |
208 | ARU | 0.504951 | 0.839506 |
209 | ZID | 0.504132 | 0.894737 |
210 | P1H | 0.504 | 0.831325 |
211 | AVV | 0.5 | 0.873418 |
212 | 6MZ | 0.5 | 0.905405 |
213 | NAE | 0.5 | 0.871795 |
214 | 3AT | 0.5 | 0.945205 |
215 | P5A | 0.495146 | 0.747253 |
216 | NSS | 0.49505 | 0.802326 |
217 | LSS | 0.49505 | 0.764045 |
218 | DSZ | 0.49505 | 0.802326 |
219 | N0B | 0.491803 | 0.8 |
220 | 38V | 0.491803 | 0.864198 |
221 | ALF ADP 3PG | 0.491071 | 0.817073 |
222 | AF3 ADP 3PG | 0.491071 | 0.817073 |
223 | NVA LMS | 0.490196 | 0.755556 |
224 | O02 | 0.489583 | 0.922078 |
225 | DAT | 0.489362 | 0.881579 |
226 | IMO | 0.488889 | 0.90411 |
227 | ZAS | 0.488636 | 0.792208 |
228 | FDA | 0.488372 | 0.813953 |
229 | NWW | 0.487805 | 0.739726 |
230 | D4F | 0.487603 | 0.819277 |
231 | NAJ PZO | 0.487395 | 0.85 |
232 | 4TA | 0.487179 | 0.788235 |
233 | NAD TDB | 0.486726 | 0.893333 |
234 | NAD IBO | 0.486726 | 0.893333 |
235 | LPA AMP | 0.486486 | 0.797619 |
236 | DTP | 0.484536 | 0.881579 |
237 | V3L | 0.484536 | 0.945205 |
238 | GJV | 0.483516 | 0.731707 |
239 | S4M | 0.483516 | 0.651685 |
240 | DZD | 0.483051 | 0.8625 |
241 | 2AM | 0.482759 | 0.917808 |
242 | 5AD | 0.481013 | 0.726027 |
243 | KAA | 0.480769 | 0.755556 |
244 | GSU | 0.480769 | 0.781609 |
245 | NDE | 0.480315 | 0.907895 |
246 | M24 | 0.479339 | 0.851852 |
247 | MAO | 0.478261 | 0.761905 |
248 | DSH | 0.477778 | 0.707317 |
249 | NEC | 0.477778 | 0.727273 |
250 | FAD | 0.477273 | 0.831325 |
251 | FAS | 0.477273 | 0.831325 |
252 | RGT | 0.476636 | 0.933333 |
253 | 9K8 | 0.47619 | 0.698925 |
254 | 0WD | 0.474576 | 0.897436 |
255 | FNK | 0.474074 | 0.786517 |
256 | 5X8 | 0.473684 | 0.74359 |
257 | 6FA | 0.473282 | 0.821429 |
258 | NDC | 0.472868 | 0.85 |
259 | FB0 | 0.472868 | 0.786517 |
260 | YSA | 0.472222 | 0.781609 |
261 | LEU LMS | 0.471154 | 0.733333 |
262 | 7DD | 0.468085 | 0.958333 |
263 | OVE | 0.466667 | 0.881579 |
264 | NWQ | 0.465909 | 0.72 |
265 | DZ4 | 0.464646 | 0.907895 |
266 | MHZ | 0.463158 | 0.701149 |
267 | 8PZ | 0.462963 | 0.802326 |
268 | AMP NAD | 0.462185 | 0.881579 |
269 | A3G | 0.461538 | 0.779221 |
270 | N5O | 0.461538 | 0.74359 |
271 | NAJ PYZ | 0.459677 | 0.809524 |
272 | 6C6 | 0.459184 | 0.858974 |
273 | B1U | 0.458716 | 0.758242 |
274 | LQJ | 0.458716 | 0.893333 |
275 | SFG | 0.458333 | 0.730769 |
276 | 7D7 | 0.45679 | 0.723684 |
277 | 128 | 0.45614 | 0.8 |
278 | SFD | 0.455224 | 0.736842 |
279 | DDS | 0.454545 | 0.855263 |
280 | GDP | 0.454545 | 0.896104 |
281 | 6IA | 0.454545 | 0.817073 |
282 | NJP | 0.453782 | 0.921053 |
283 | ODP | 0.453782 | 0.886076 |
284 | 7DT | 0.453608 | 0.958333 |
285 | J4G | 0.45283 | 0.896104 |
286 | A7D | 0.452632 | 0.75641 |
287 | Z5A | 0.452381 | 0.802326 |
288 | WSA | 0.452174 | 0.790698 |
289 | N5A | 0.451613 | 0.717949 |
290 | 7C5 | 0.45045 | 0.797468 |
291 | K3K | 0.449541 | 0.782051 |
292 | FAY | 0.449275 | 0.841463 |
293 | NDP | 0.449153 | 0.897436 |
294 | SA8 | 0.44898 | 0.690476 |
295 | A5D | 0.44898 | 0.766234 |
296 | 71V | 0.446809 | 0.884615 |
297 | GGZ | 0.446602 | 0.804878 |
298 | RFL | 0.446043 | 0.802326 |
299 | 2SA | 0.445545 | 0.907895 |
300 | SAH | 0.444444 | 0.725 |
301 | SAI | 0.444444 | 0.716049 |
302 | GP3 | 0.444444 | 0.897436 |
303 | PO4 PO4 A A A A PO4 | 0.443396 | 0.878378 |
304 | QXG | 0.443396 | 0.77907 |
305 | 4YB | 0.442478 | 0.764045 |
306 | QXP | 0.442308 | 0.788235 |
307 | K3E | 0.441441 | 0.772152 |
308 | S7M | 0.441176 | 0.674419 |
309 | SMM | 0.441176 | 0.670455 |
310 | GTP | 0.441176 | 0.896104 |
311 | V47 | 0.441176 | 0.763158 |
312 | Y3J | 0.440476 | 0.706667 |
313 | SAM | 0.44 | 0.674419 |
314 | 649 | 0.439655 | 0.747253 |
315 | 12D | 0.438596 | 0.809524 |
316 | A3S | 0.4375 | 0.789474 |
317 | NPW | 0.436975 | 0.864198 |
318 | GCP | 0.436893 | 0.873418 |
319 | EEM | 0.435644 | 0.674419 |
320 | AAT | 0.435644 | 0.690476 |
321 | GNH | 0.435644 | 0.909091 |
322 | ETB | 0.435484 | 0.813953 |
323 | DCA | 0.435484 | 0.804598 |
324 | KOY | 0.434783 | 0.782051 |
325 | N6P | 0.433962 | 0.890411 |
326 | NZQ | 0.433333 | 0.886076 |
327 | TXP | 0.433333 | 0.897436 |
328 | PGS | 0.43299 | 0.860759 |
329 | APU | 0.432203 | 0.871795 |
330 | PUA | 0.432 | 0.8625 |
331 | 62F | 0.431655 | 0.841463 |
332 | F2N | 0.431507 | 0.795455 |
333 | DA | 0.430108 | 0.855263 |
334 | D5M | 0.430108 | 0.855263 |
335 | J7V | 0.429688 | 0.813953 |
336 | 0T1 | 0.428571 | 0.804598 |
337 | A3T | 0.428571 | 0.8 |
338 | COA | 0.428571 | 0.804598 |
339 | NIA | 0.428571 | 0.848101 |
340 | 6K6 | 0.428571 | 0.905405 |
341 | P5F | 0.427586 | 0.804598 |
342 | R2V | 0.425926 | 0.788235 |
343 | CZF | 0.425743 | 0.906667 |
344 | NX8 | 0.425743 | 0.698795 |
345 | AAM | 0.425532 | 0.944444 |
346 | KYB | 0.424528 | 0.714286 |
347 | 0UM | 0.424528 | 0.682353 |
348 | 8Q2 | 0.423729 | 0.775281 |
349 | G1R | 0.423077 | 0.884615 |
350 | AMZ | 0.422222 | 0.891892 |
351 | C2R | 0.422222 | 0.88 |
352 | QBQ | 0.421569 | 0.883117 |
353 | IDP | 0.42 | 0.894737 |
354 | K2W | 0.419643 | 0.722892 |
355 | KY2 | 0.419048 | 0.714286 |
356 | GSP | 0.419048 | 0.851852 |
357 | 1DG | 0.418605 | 0.897436 |
358 | COS | 0.418605 | 0.786517 |
359 | CAO | 0.418605 | 0.777778 |
360 | DG1 | 0.418605 | 0.897436 |
361 | 30N | 0.418605 | 0.736842 |
362 | AMX | 0.418605 | 0.813953 |
363 | KY5 | 0.418182 | 0.707317 |
364 | TM1 | 0.418182 | 0.797619 |
365 | 9BG | 0.418033 | 0.873418 |
366 | A6D | 0.416667 | 0.746988 |
367 | K15 | 0.416667 | 0.666667 |
368 | V1N | 0.415929 | 0.893333 |
369 | SCO | 0.415385 | 0.804598 |
370 | CMX | 0.415385 | 0.804598 |
371 | GEK | 0.415094 | 0.719512 |
372 | NHD | 0.414634 | 0.881579 |
373 | XNP | 0.414634 | 0.851852 |
374 | K38 | 0.414414 | 0.759494 |
375 | 9JJ | 0.413793 | 0.841463 |
376 | AIR | 0.413793 | 0.876712 |
377 | COK | 0.413534 | 0.786517 |
378 | K2K | 0.412844 | 0.719512 |
379 | G2R | 0.412844 | 0.8625 |
380 | KY8 | 0.412844 | 0.710843 |
381 | FAM | 0.412214 | 0.786517 |
382 | FCX | 0.412214 | 0.777778 |
383 | ACO | 0.412214 | 0.777778 |
384 | KL2 | 0.411111 | 0.815789 |
385 | NAP | 0.410853 | 0.92 |
386 | NWZ | 0.41 | 0.686747 |
387 | CNV FAD | 0.409722 | 0.775281 |
388 | FA9 | 0.409396 | 0.843373 |
389 | SXZ | 0.409091 | 0.694118 |
390 | K2R | 0.409091 | 0.857143 |
391 | O05 | 0.409091 | 0.823529 |
392 | HAX | 0.409091 | 0.806818 |
393 | TAP | 0.407692 | 0.884615 |
394 | 62X | 0.407407 | 0.651685 |
395 | 2MC | 0.407407 | 0.752688 |
396 | K2H | 0.407407 | 0.7375 |
397 | GKE | 0.40708 | 0.8625 |
398 | GDD | 0.40708 | 0.8625 |
399 | GDC | 0.40708 | 0.8625 |
400 | KYE | 0.40708 | 0.697674 |
401 | FYN | 0.406015 | 0.804598 |
402 | 3KK | 0.406015 | 0.786517 |
403 | NVA 2AD | 0.405941 | 0.740741 |
404 | KXW | 0.405172 | 0.690476 |
405 | PLP AAD | 0.404762 | 0.736264 |
406 | NA0 | 0.40458 | 0.907895 |
407 | 101 | 0.404255 | 0.855263 |
408 | G | 0.40404 | 0.883117 |
409 | 5GP | 0.40404 | 0.883117 |
410 | FAJ | 0.403974 | 0.811765 |
411 | HDV | 0.403846 | 0.87013 |
412 | MGP | 0.403846 | 0.8625 |
413 | MCD | 0.402985 | 0.786517 |
414 | OXK | 0.402985 | 0.786517 |
415 | YZS | 0.402985 | 0.714286 |
416 | KGP | 0.402985 | 0.714286 |
417 | SOP | 0.402985 | 0.786517 |
418 | CA6 | 0.402985 | 0.714286 |
419 | 3AD | 0.402299 | 0.783784 |
420 | S8M | 0.401869 | 0.78481 |
421 | YE1 | 0.40146 | 0.795455 |
422 | 2VA | 0.4 | 0.779221 |
423 | 6G0 | 0.4 | 0.8625 |
424 | NMX | 0.4 | 0.782609 |
425 | CO6 | 0.4 | 0.786517 |
426 | 1VU | 0.4 | 0.777778 |
427 | GMV | 0.4 | 0.873418 |
428 | 7RP | 0.4 | 0.902778 |
429 | CMC | 0.4 | 0.786517 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 25L | 1 | 1 |
2 | 25A | 0.862069 | 0.985915 |
3 | ATP | 0.809524 | 0.985915 |
4 | HEJ | 0.809524 | 0.985915 |
5 | A22 | 0.808989 | 1 |
6 | 5FA | 0.8 | 0.985915 |
7 | AQP | 0.8 | 0.985915 |
8 | AP5 | 0.752941 | 0.985915 |
9 | B4P | 0.752941 | 0.985915 |
10 | BA3 | 0.741176 | 0.985915 |
11 | ADP | 0.732558 | 0.985915 |
12 | AGS | 0.730337 | 0.933333 |
13 | A2D | 0.717647 | 0.985915 |
14 | ATR | 0.711111 | 0.957747 |
15 | 6YZ | 0.691489 | 0.958904 |
16 | AN2 | 0.685393 | 0.972222 |
17 | A2R | 0.666667 | 0.972222 |
18 | AT4 | 0.666667 | 0.945946 |
19 | APR | 0.663043 | 0.958333 |
20 | AR6 | 0.663043 | 0.958333 |
21 | T99 | 0.659574 | 0.945946 |
22 | TAT | 0.659574 | 0.945946 |
23 | ACQ | 0.659574 | 0.958904 |
24 | M33 | 0.659341 | 0.945205 |
25 | AD9 | 0.655914 | 0.958904 |
26 | ACP | 0.652174 | 0.958904 |
27 | HQG | 0.649485 | 0.972222 |
28 | ADQ | 0.646465 | 0.958904 |
29 | AMP | 0.643678 | 0.957747 |
30 | A | 0.643678 | 0.957747 |
31 | ANP | 0.642105 | 0.958904 |
32 | NA7 | 0.633663 | 0.945946 |
33 | A2P | 0.626374 | 0.943662 |
34 | CA0 | 0.623656 | 0.932432 |
35 | ITT | 0.623656 | 0.930556 |
36 | ADX | 0.623656 | 0.8625 |
37 | 9X8 | 0.617647 | 0.907895 |
38 | OAD | 0.617647 | 0.932432 |
39 | KG4 | 0.617021 | 0.932432 |
40 | 50T | 0.617021 | 0.945205 |
41 | A3R | 0.613861 | 0.896104 |
42 | ATF | 0.612245 | 0.945946 |
43 | APC | 0.610526 | 0.945946 |
44 | PRX | 0.610526 | 0.881579 |
45 | 7D4 | 0.606383 | 0.893333 |
46 | ABM | 0.604396 | 0.905405 |
47 | 45A | 0.604396 | 0.905405 |
48 | KMQ | 0.603774 | 0.92 |
49 | AMP MG | 0.6 | 0.916667 |
50 | SRA | 0.6 | 0.906667 |
51 | A1R | 0.598039 | 0.896104 |
52 | UPA | 0.59292 | 0.921053 |
53 | JNT | 0.592233 | 0.932432 |
54 | A12 | 0.591398 | 0.945946 |
55 | AP2 | 0.591398 | 0.945946 |
56 | BIS | 0.590476 | 0.921053 |
57 | 3OD | 0.590476 | 0.932432 |
58 | 5AL | 0.585859 | 0.918919 |
59 | 8LE | 0.585859 | 0.883117 |
60 | G5P | 0.581818 | 0.934211 |
61 | HFD | 0.581633 | 0.933333 |
62 | JSQ | 0.581633 | 0.933333 |
63 | ADP MG | 0.578947 | 0.930556 |
64 | ADP BEF | 0.578947 | 0.930556 |
65 | UP5 | 0.575221 | 0.933333 |
66 | 8LH | 0.574257 | 0.894737 |
67 | SRP | 0.574257 | 0.894737 |
68 | AU1 | 0.572917 | 0.958904 |
69 | OZV | 0.572816 | 0.958333 |
70 | 5SV | 0.572816 | 0.8375 |
71 | G3A | 0.572727 | 0.934211 |
72 | PAP | 0.571429 | 0.971831 |
73 | APC MG | 0.571429 | 0.905405 |
74 | 4AD | 0.567308 | 0.907895 |
75 | PAJ | 0.567308 | 0.873418 |
76 | QA7 | 0.563107 | 0.883117 |
77 | 8LQ | 0.563107 | 0.894737 |
78 | GTA | 0.5625 | 0.898734 |
79 | 00A | 0.561905 | 0.896104 |
80 | 2A5 | 0.561224 | 0.906667 |
81 | PTJ | 0.560748 | 0.884615 |
82 | OOB | 0.557692 | 0.945205 |
83 | 8QN | 0.557692 | 0.918919 |
84 | OMR | 0.556522 | 0.841463 |
85 | ATP MG | 0.555556 | 0.930556 |
86 | RBY | 0.555556 | 0.92 |
87 | ADV | 0.555556 | 0.92 |
88 | ADP PO3 | 0.555556 | 0.930556 |
89 | NJP | 0.554622 | 0.959459 |
90 | AFH | 0.553571 | 0.897436 |
91 | AMO | 0.552381 | 0.92 |
92 | AP0 | 0.551724 | 0.909091 |
93 | NDP | 0.550847 | 0.934211 |
94 | NPW | 0.550847 | 0.898734 |
95 | BEF ADP | 0.55 | 0.905405 |
96 | 2AM | 0.549451 | 0.930556 |
97 | VO4 ADP | 0.54902 | 0.932432 |
98 | MAP | 0.548077 | 0.933333 |
99 | NAX | 0.547826 | 0.886076 |
100 | NAI | 0.547826 | 0.921053 |
101 | DLL | 0.54717 | 0.945205 |
102 | AHX | 0.54717 | 0.884615 |
103 | A4P | 0.547009 | 0.855422 |
104 | 1ZZ | 0.546296 | 0.829268 |
105 | FYA | 0.546296 | 0.918919 |
106 | NZQ | 0.546219 | 0.922078 |
107 | TXP | 0.546219 | 0.934211 |
108 | 3AT | 0.544554 | 0.958333 |
109 | 3UK | 0.542056 | 0.932432 |
110 | ADP BMA | 0.542056 | 0.932432 |
111 | ODP | 0.541667 | 0.922078 |
112 | AR6 AR6 | 0.539823 | 0.931507 |
113 | V2G | 0.539216 | 0.884615 |
114 | T5A | 0.537815 | 0.853659 |
115 | LMS | 0.537634 | 0.817073 |
116 | WAQ | 0.537037 | 0.871795 |
117 | LAD | 0.537037 | 0.85 |
118 | B5V | 0.537037 | 0.92 |
119 | PR8 | 0.537037 | 0.839506 |
120 | DQV | 0.535088 | 0.972222 |
121 | 6V0 | 0.534483 | 0.909091 |
122 | TXD | 0.534483 | 0.921053 |
123 | ALF ADP | 0.533981 | 0.858974 |
124 | ANP MG | 0.533981 | 0.918919 |
125 | NB8 | 0.53211 | 0.884615 |
126 | TXA | 0.53211 | 0.92 |
127 | ME8 | 0.53211 | 0.829268 |
128 | OVE | 0.531915 | 0.893333 |
129 | 7D3 | 0.53125 | 0.893333 |
130 | SON | 0.530612 | 0.92 |
131 | TXE | 0.529915 | 0.921053 |
132 | DTP | 0.529412 | 0.893333 |
133 | V3L | 0.529412 | 0.958333 |
134 | GAP | 0.529412 | 0.881579 |
135 | PO4 PO4 A A A A PO4 | 0.527778 | 0.916667 |
136 | 48N | 0.525862 | 0.884615 |
137 | 139 | 0.525 | 0.886076 |
138 | XNP | 0.52459 | 0.886076 |
139 | RAB | 0.523256 | 0.833333 |
140 | XYA | 0.523256 | 0.833333 |
141 | ADN | 0.523256 | 0.833333 |
142 | 9SN | 0.522523 | 0.884615 |
143 | DND | 0.521368 | 0.945946 |
144 | DAL AMP | 0.518868 | 0.893333 |
145 | B5M | 0.517857 | 0.907895 |
146 | B5Y | 0.517857 | 0.907895 |
147 | FA5 | 0.517857 | 0.92 |
148 | 38V | 0.515625 | 0.898734 |
149 | 7DT | 0.514852 | 0.971831 |
150 | 9ZD | 0.514019 | 0.896104 |
151 | 9ZA | 0.514019 | 0.896104 |
152 | XAH | 0.513274 | 0.829268 |
153 | 4TC | 0.512605 | 0.909091 |
154 | L3W | 0.512605 | 0.92 |
155 | ADJ | 0.512397 | 0.864198 |
156 | COD | 0.512195 | 0.802326 |
157 | 1DG | 0.511628 | 0.934211 |
158 | DG1 | 0.511628 | 0.934211 |
159 | A3P | 0.510204 | 0.957747 |
160 | 4UV | 0.508772 | 0.907895 |
161 | CNA | 0.508197 | 0.945946 |
162 | 5AS | 0.50505 | 0.770115 |
163 | ATP A | 0.504425 | 0.944444 |
164 | ATP A A A | 0.504425 | 0.944444 |
165 | LAQ | 0.504274 | 0.829268 |
166 | TYM | 0.504202 | 0.92 |
167 | 80F | 0.504 | 0.853659 |
168 | GA7 | 0.5 | 0.92 |
169 | 4UU | 0.5 | 0.907895 |
170 | DDS | 0.5 | 0.866667 |
171 | 4UW | 0.495798 | 0.873418 |
172 | PPS | 0.495238 | 0.8625 |
173 | 6AD | 0.495238 | 0.897436 |
174 | AOC | 0.494845 | 0.810811 |
175 | 3AM | 0.494737 | 0.916667 |
176 | NAP | 0.492308 | 0.958904 |
177 | 9BG | 0.491935 | 0.909091 |
178 | F2R | 0.491935 | 0.853659 |
179 | RGT | 0.491228 | 0.945946 |
180 | JB6 | 0.491071 | 0.896104 |
181 | TAP | 0.48855 | 0.921053 |
182 | YLP | 0.487395 | 0.809524 |
183 | LQJ | 0.486957 | 0.931507 |
184 | MYR AMP | 0.486726 | 0.807229 |
185 | NA0 | 0.484848 | 0.945946 |
186 | 7L1 | 0.484848 | 0.786517 |
187 | NO7 | 0.481481 | 0.92 |
188 | 5N5 | 0.477778 | 0.808219 |
189 | AV2 | 0.476636 | 0.905405 |
190 | NAD | 0.47619 | 0.945205 |
191 | 0WD | 0.47619 | 0.934211 |
192 | G5A | 0.47619 | 0.770115 |
193 | NMN AMP PO4 | 0.47619 | 0.883117 |
194 | CUU | 0.475728 | 0.958333 |
195 | YLC | 0.47541 | 0.829268 |
196 | YLB | 0.47541 | 0.809524 |
197 | 7MD | 0.474576 | 0.851852 |
198 | ARG AMP | 0.474576 | 0.819277 |
199 | EAD | 0.473684 | 0.886076 |
200 | 7D5 | 0.473684 | 0.866667 |
201 | A4D | 0.472527 | 0.808219 |
202 | 5CD | 0.472527 | 0.794521 |
203 | SSA | 0.472222 | 0.790698 |
204 | 128 | 0.471074 | 0.788235 |
205 | A3D | 0.46875 | 0.932432 |
206 | IOT | 0.467742 | 0.821429 |
207 | AHZ | 0.466667 | 0.807229 |
208 | GPG | 0.464912 | 0.922078 |
209 | BTX | 0.464567 | 0.831325 |
210 | YLA | 0.464 | 0.809524 |
211 | TSB | 0.463636 | 0.809524 |
212 | A5A | 0.462963 | 0.797619 |
213 | H1Q | 0.461538 | 0.891892 |
214 | DAT | 0.461538 | 0.893333 |
215 | AYB | 0.460317 | 0.8 |
216 | P1H | 0.459854 | 0.864198 |
217 | APU | 0.459677 | 0.907895 |
218 | AVV | 0.459459 | 0.884615 |
219 | GTP | 0.458716 | 0.907895 |
220 | TAD | 0.458333 | 0.873418 |
221 | AMP DBH | 0.457627 | 0.906667 |
222 | EP4 | 0.457447 | 0.74359 |
223 | CO7 | 0.457143 | 0.795455 |
224 | 7DD | 0.456311 | 0.971831 |
225 | NSS | 0.455357 | 0.790698 |
226 | ALF ADP 3PG | 0.455285 | 0.82716 |
227 | 62F | 0.455172 | 0.875 |
228 | NAE | 0.454545 | 0.907895 |
229 | VMS | 0.454545 | 0.77907 |
230 | 52H | 0.454545 | 0.770115 |
231 | 54H | 0.454545 | 0.77907 |
232 | D4F | 0.454545 | 0.851852 |
233 | N01 | 0.453846 | 0.918919 |
234 | 3DH | 0.453608 | 0.763158 |
235 | M2T | 0.452632 | 0.725 |
236 | DTA | 0.452632 | 0.8 |
237 | 7MC | 0.451613 | 0.831325 |
238 | NVA LMS | 0.451327 | 0.744444 |
239 | NAQ | 0.451128 | 0.884615 |
240 | LPA AMP | 0.45082 | 0.807229 |
241 | 8X1 | 0.45045 | 0.744444 |
242 | 53H | 0.45045 | 0.770115 |
243 | 5CA | 0.45045 | 0.790698 |
244 | BT5 | 0.449612 | 0.821429 |
245 | HDV | 0.449541 | 0.881579 |
246 | MTA | 0.447917 | 0.763158 |
247 | ZID | 0.447761 | 0.932432 |
248 | 5X8 | 0.447619 | 0.753247 |
249 | ENP | 0.447368 | 0.906667 |
250 | IMO | 0.445545 | 0.916667 |
251 | CZF | 0.444444 | 0.918919 |
252 | 6FA | 0.443662 | 0.853659 |
253 | AF3 ADP 3PG | 0.443548 | 0.82716 |
254 | P5A | 0.443478 | 0.736264 |
255 | FB0 | 0.442857 | 0.795455 |
256 | NAJ PZO | 0.442748 | 0.860759 |
257 | LSS | 0.442478 | 0.752809 |
258 | DSZ | 0.442478 | 0.790698 |
259 | 6MZ | 0.441176 | 0.917808 |
260 | QBQ | 0.440367 | 0.894737 |
261 | NAD TDB | 0.44 | 0.931507 |
262 | NAD IBO | 0.44 | 0.931507 |
263 | 6RE | 0.44 | 0.75 |
264 | NDE | 0.438849 | 0.945946 |
265 | ARU | 0.438596 | 0.85 |
266 | DZD | 0.438462 | 0.897436 |
267 | FAS | 0.4375 | 0.864198 |
268 | FAD | 0.4375 | 0.864198 |
269 | N0B | 0.437037 | 0.831325 |
270 | MAO | 0.436893 | 0.75 |
271 | YLY | 0.43609 | 0.8 |
272 | M24 | 0.43609 | 0.8625 |
273 | 6C6 | 0.435185 | 0.87013 |
274 | LEU LMS | 0.434783 | 0.722222 |
275 | NDP DTT | 0.432624 | 0.831325 |
276 | NDC | 0.432624 | 0.884615 |
277 | A3N | 0.431373 | 0.776316 |
278 | J7C | 0.431373 | 0.759494 |
279 | GSU | 0.431034 | 0.770115 |
280 | KAA | 0.431034 | 0.744444 |
281 | ZAS | 0.43 | 0.75641 |
282 | NAJ PYZ | 0.42963 | 0.819277 |
283 | ETB | 0.428571 | 0.823529 |
284 | DCA | 0.428571 | 0.813953 |
285 | K3K | 0.428571 | 0.815789 |
286 | SFD | 0.427586 | 0.744681 |
287 | 9K8 | 0.42735 | 0.725275 |
288 | S4M | 0.427184 | 0.659091 |
289 | FDA | 0.426573 | 0.845238 |
290 | N6P | 0.426087 | 0.929577 |
291 | B1U | 0.425 | 0.747253 |
292 | YSA | 0.425 | 0.790698 |
293 | 2SA | 0.423423 | 0.92 |
294 | MGP | 0.423423 | 0.873418 |
295 | FAY | 0.422819 | 0.875 |
296 | COA | 0.422222 | 0.813953 |
297 | 0T1 | 0.422222 | 0.813953 |
298 | O02 | 0.422018 | 0.909091 |
299 | DSH | 0.421569 | 0.716049 |
300 | WSA | 0.420635 | 0.8 |
301 | RFL | 0.42 | 0.833333 |
302 | AMP NAD | 0.419847 | 0.918919 |
303 | 4TA | 0.419847 | 0.819277 |
304 | 6G0 | 0.419643 | 0.873418 |
305 | J4G | 0.418803 | 0.907895 |
306 | 8PZ | 0.416667 | 0.811765 |
307 | PUA | 0.414815 | 0.897436 |
308 | GJV | 0.413462 | 0.740741 |
309 | COS | 0.413043 | 0.795455 |
310 | CAO | 0.413043 | 0.786517 |
311 | AMX | 0.413043 | 0.823529 |
312 | 30N | 0.413043 | 0.744681 |
313 | ZDA | 0.412844 | 0.853333 |
314 | GSP | 0.412281 | 0.8625 |
315 | 3KK | 0.411348 | 0.795455 |
316 | 4YB | 0.41129 | 0.772727 |
317 | PGS | 0.411215 | 0.871795 |
318 | NWW | 0.410526 | 0.75 |
319 | CMX | 0.410072 | 0.813953 |
320 | SCO | 0.410072 | 0.813953 |
321 | V1N | 0.409836 | 0.931507 |
322 | 71V | 0.409524 | 0.896104 |
323 | 9JJ | 0.409091 | 0.875 |
324 | GP3 | 0.409091 | 0.934211 |
325 | GEK | 0.408696 | 0.728395 |
326 | CA6 | 0.408451 | 0.721649 |
327 | OXK | 0.408451 | 0.795455 |
328 | 12D | 0.408 | 0.797619 |
329 | A3G | 0.407767 | 0.789474 |
330 | NEC | 0.407767 | 0.736842 |
331 | SFG | 0.407407 | 0.74026 |
332 | FCX | 0.407143 | 0.786517 |
333 | ACO | 0.407143 | 0.786517 |
334 | FAM | 0.407143 | 0.795455 |
335 | MGO | 0.40708 | 0.85 |
336 | FNK | 0.406667 | 0.816092 |
337 | GDP | 0.405405 | 0.907895 |
338 | 6IA | 0.405405 | 0.82716 |
339 | PRT | 0.404959 | 0.918919 |
340 | HAX | 0.404255 | 0.795455 |
341 | 2MC | 0.402778 | 0.76087 |
342 | 5AD | 0.402174 | 0.736111 |
343 | A7D | 0.401869 | 0.766234 |
344 | AAT | 0.401786 | 0.698795 |
345 | FYN | 0.401408 | 0.813953 |
346 | LRM | 0.40113 | 0.835294 |
347 | A5D | 0.4 | 0.8 |
348 | GGZ | 0.4 | 0.814815 |
349 | SA8 | 0.4 | 0.698795 |
350 | IVC | 0.4 | 0.804598 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ADP AF3 | 0.9867 |
2 | ADP VO4 | 0.9840 |
3 | ADP ALF | 0.9835 |
4 | BEF GDP | 0.9733 |
5 | GDP BEF | 0.9732 |
6 | ALF GDP | 0.9572 |
7 | DBG | 0.9557 |
8 | GDP ALF | 0.9557 |
9 | GDP AF3 | 0.9523 |
10 | UTP | 0.9434 |
11 | DGT | 0.9413 |
12 | CTP | 0.9332 |
13 | UNP | 0.9314 |
14 | GDP MG | 0.9298 |
15 | 8DG | 0.9119 |
16 | MGT | 0.9080 |
17 | TTP | 0.9060 |
18 | DUP | 0.9039 |
19 | GH3 | 0.8961 |
20 | Y9Z | 0.8940 |
21 | MGO | 0.8925 |
22 | 2TM | 0.8903 |
23 | 2KH | 0.8853 |
24 | DUT | 0.8825 |
25 | DUT MG | 0.8783 |
26 | M7G | 0.8756 |
27 | GTP MG | 0.8746 |
28 | DCP | 0.8734 |
29 | DGI | 0.8732 |
30 | ALF 5GP | 0.8646 |
31 | RSN | 0.8624 |
32 | DCT | 0.8623 |
33 | G2P | 0.8610 |
No: | Ligand | Similarity coefficient |
---|