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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 4HWS | Ki = 0.8 nM | 1B3 | C18 H18 Cl N5 O4 S | C[C@H]([C@.... |
2 | 4P3P | Ki = 4 nM | 2CR | C28 H43 N O6 | C[C@H]1C[C.... |
3 | 7CBI | - | FQU | C17 H21 Br Cl N3 O4 | C[C@H]([C@.... |
4 | 6L2Q | Kd = 1.36 uM | E4O | C16 H18 Cl2 N4 O3 | C[C@H]([C@.... |
5 | 7CBH | - | FQR | C16 H17 Br Cl N3 O4 | C[C@H]([C@.... |
6 | 7CBG | ic50 = 0.5 uM | FQL | C17 H20 Cl2 N4 O3 | C[C@H]([C@.... |
7 | 4HWP | Ki = 17.2 nM | X16 | C19 H21 N5 O4 S | Cc1nc2cc(c.... |
8 | 4HWO | Ki = 2.9 nM | 409 | C18 H19 N5 O4 S | C[C@H]([C@.... |
9 | 4HWR | Ki = 182 nM | 1B2 | C17 H18 N4 O4 S | C[C@H]([C@.... |
10 | 1EVL | - | TSB | C14 H21 N7 O8 S | C[C@H]([C@.... |
11 | 1FYF | - | SSA | C13 H19 N7 O8 S | c1nc(c2c(n.... |
12 | 1EVK | - | THR | C4 H9 N O3 | C[C@H]([C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 4HWS | Ki = 0.8 nM | 1B3 | C18 H18 Cl N5 O4 S | C[C@H]([C@.... |
2 | 4P3P | Ki = 4 nM | 2CR | C28 H43 N O6 | C[C@H]1C[C.... |
3 | 7CBI | - | FQU | C17 H21 Br Cl N3 O4 | C[C@H]([C@.... |
4 | 6L2Q | Kd = 1.36 uM | E4O | C16 H18 Cl2 N4 O3 | C[C@H]([C@.... |
5 | 7CBH | - | FQR | C16 H17 Br Cl N3 O4 | C[C@H]([C@.... |
6 | 7CBG | ic50 = 0.5 uM | FQL | C17 H20 Cl2 N4 O3 | C[C@H]([C@.... |
7 | 4HWP | Ki = 17.2 nM | X16 | C19 H21 N5 O4 S | Cc1nc2cc(c.... |
8 | 4HWO | Ki = 2.9 nM | 409 | C18 H19 N5 O4 S | C[C@H]([C@.... |
9 | 4HWR | Ki = 182 nM | 1B2 | C17 H18 N4 O4 S | C[C@H]([C@.... |
10 | 1EVL | - | TSB | C14 H21 N7 O8 S | C[C@H]([C@.... |
11 | 1FYF | - | SSA | C13 H19 N7 O8 S | c1nc(c2c(n.... |
12 | 1EVK | - | THR | C4 H9 N O3 | C[C@H]([C@.... |
13 | 3UH0 | - | TSB | C14 H21 N7 O8 S | C[C@H]([C@.... |
14 | 4HWT | Ki > 50000 nM | 1B2 | C17 H18 N4 O4 S | C[C@H]([C@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | SSA | 1 | 1 |
2 | 5CA | 0.876543 | 1 |
3 | LSS | 0.833333 | 0.931035 |
4 | DSZ | 0.833333 | 0.97619 |
5 | A5A | 0.817073 | 0.940476 |
6 | 53H | 0.809524 | 0.908046 |
7 | KAA | 0.804598 | 0.942529 |
8 | GSU | 0.804598 | 0.952941 |
9 | 54H | 0.797619 | 0.918605 |
10 | VMS | 0.797619 | 0.918605 |
11 | TSB | 0.788235 | 0.952381 |
12 | 52H | 0.776471 | 0.908046 |
13 | YSA | 0.76087 | 0.952941 |
14 | NSS | 0.75 | 0.97619 |
15 | NVA LMS | 0.741573 | 0.920455 |
16 | G5A | 0.738095 | 0.97619 |
17 | WSA | 0.7 | 0.964286 |
18 | 8X1 | 0.688889 | 0.942529 |
19 | 5AS | 0.686747 | 0.908046 |
20 | 8PZ | 0.659794 | 0.97619 |
21 | LMS | 0.654321 | 0.939759 |
22 | P5A | 0.652632 | 0.931818 |
23 | AHX | 0.631579 | 0.848837 |
24 | B1U | 0.62 | 0.858696 |
25 | 8Q2 | 0.598131 | 0.942529 |
26 | 4YB | 0.596154 | 0.931035 |
27 | SRP | 0.595745 | 0.835294 |
28 | 649 | 0.588785 | 0.910112 |
29 | RUZ | 0.587629 | 0.975904 |
30 | SON | 0.58427 | 0.793103 |
31 | AMP | 0.576471 | 0.776471 |
32 | A | 0.576471 | 0.776471 |
33 | 5AL | 0.574468 | 0.790698 |
34 | 5X8 | 0.571429 | 0.729412 |
35 | AMP MG | 0.569767 | 0.764706 |
36 | BA3 | 0.561798 | 0.8 |
37 | CA0 | 0.56044 | 0.802326 |
38 | LEU LMS | 0.56 | 0.855556 |
39 | 45A | 0.556818 | 0.758621 |
40 | ABM | 0.556818 | 0.758621 |
41 | A2D | 0.556818 | 0.8 |
42 | AP5 | 0.555556 | 0.8 |
43 | B4P | 0.555556 | 0.8 |
44 | KG4 | 0.554348 | 0.802326 |
45 | SRA | 0.551724 | 0.802326 |
46 | QA7 | 0.55102 | 0.764045 |
47 | AN2 | 0.549451 | 0.811765 |
48 | A3S | 0.549451 | 0.771084 |
49 | 8LH | 0.546392 | 0.793103 |
50 | AOC | 0.545455 | 0.697674 |
51 | A12 | 0.544444 | 0.793103 |
52 | AP2 | 0.544444 | 0.793103 |
53 | RAB | 0.544304 | 0.73494 |
54 | XYA | 0.544304 | 0.73494 |
55 | ADN | 0.544304 | 0.73494 |
56 | AU1 | 0.543478 | 0.802326 |
57 | ADX | 0.543478 | 0.916667 |
58 | 5CD | 0.54321 | 0.682353 |
59 | XAH | 0.542857 | 0.8 |
60 | V2G | 0.541667 | 0.806818 |
61 | AMO | 0.54 | 0.835294 |
62 | ADP | 0.538462 | 0.8 |
63 | SLU | 0.538462 | 0.897727 |
64 | HEJ | 0.537634 | 0.8 |
65 | ATP | 0.537634 | 0.8 |
66 | SAH | 0.536842 | 0.712644 |
67 | 3DH | 0.534884 | 0.678161 |
68 | NB8 | 0.533981 | 0.827586 |
69 | AT4 | 0.532609 | 0.813953 |
70 | ADP MG | 0.532609 | 0.776471 |
71 | ADP BEF | 0.532609 | 0.776471 |
72 | 5FA | 0.531915 | 0.8 |
73 | AQP | 0.531915 | 0.8 |
74 | GAP | 0.53125 | 0.781609 |
75 | 5N5 | 0.530864 | 0.714286 |
76 | 9ZA | 0.53 | 0.775281 |
77 | 9ZD | 0.53 | 0.775281 |
78 | 8QN | 0.53 | 0.790698 |
79 | M33 | 0.526882 | 0.790698 |
80 | AGS | 0.526316 | 0.825581 |
81 | SA8 | 0.526316 | 0.663043 |
82 | 8LE | 0.525773 | 0.764045 |
83 | A4D | 0.52439 | 0.73494 |
84 | LAD | 0.524272 | 0.797753 |
85 | ACP | 0.521277 | 0.802326 |
86 | SFG | 0.521277 | 0.697674 |
87 | 50T | 0.521277 | 0.770115 |
88 | 8LQ | 0.52 | 0.793103 |
89 | DAL AMP | 0.52 | 0.770115 |
90 | DLL | 0.519608 | 0.790698 |
91 | ME8 | 0.519231 | 0.78022 |
92 | TXA | 0.519231 | 0.793103 |
93 | DTA | 0.517647 | 0.709302 |
94 | APC | 0.515789 | 0.793103 |
95 | APR | 0.515789 | 0.8 |
96 | PRX | 0.515789 | 0.741573 |
97 | AR6 | 0.515789 | 0.8 |
98 | TAT | 0.515464 | 0.813953 |
99 | ANP | 0.515464 | 0.802326 |
100 | T99 | 0.515464 | 0.813953 |
101 | QXP | 0.514852 | 0.873563 |
102 | OOB | 0.514852 | 0.790698 |
103 | 3UK | 0.514563 | 0.781609 |
104 | 7MD | 0.513761 | 0.820225 |
105 | AD9 | 0.510417 | 0.781609 |
106 | RBY | 0.510417 | 0.793103 |
107 | ADP PO3 | 0.510417 | 0.776471 |
108 | ATP MG | 0.510417 | 0.776471 |
109 | APC MG | 0.510417 | 0.758621 |
110 | ADV | 0.510417 | 0.793103 |
111 | 0UM | 0.509804 | 0.673913 |
112 | PAJ | 0.509804 | 0.777778 |
113 | 4AD | 0.509804 | 0.825581 |
114 | EP4 | 0.505882 | 0.644444 |
115 | H1Q | 0.505263 | 0.767442 |
116 | SAI | 0.505155 | 0.685393 |
117 | BEF ADP | 0.505155 | 0.758621 |
118 | ATF | 0.50505 | 0.772727 |
119 | ANP MG | 0.50505 | 0.790698 |
120 | 00A | 0.504854 | 0.755556 |
121 | JNT | 0.504854 | 0.823529 |
122 | 9K8 | 0.504762 | 0.760417 |
123 | FA5 | 0.504673 | 0.813953 |
124 | S7M | 0.5 | 0.684783 |
125 | 6YZ | 0.5 | 0.802326 |
126 | A7D | 0.5 | 0.72093 |
127 | M2T | 0.5 | 0.666667 |
128 | 6RE | 0.5 | 0.688889 |
129 | RSN | 0.5 | 0.964286 |
130 | SMM | 0.5 | 0.680851 |
131 | SAM | 0.5 | 0.684783 |
132 | RRW | 0.5 | 0.91954 |
133 | ACQ | 0.5 | 0.802326 |
134 | 9SN | 0.495327 | 0.747253 |
135 | WAQ | 0.495238 | 0.775281 |
136 | B5V | 0.495238 | 0.772727 |
137 | EEM | 0.494949 | 0.648936 |
138 | MTA | 0.494253 | 0.678161 |
139 | PTJ | 0.490566 | 0.747253 |
140 | FYA | 0.490566 | 0.790698 |
141 | MAP | 0.490196 | 0.784091 |
142 | A22 | 0.490196 | 0.790698 |
143 | VO4 ADP | 0.49 | 0.761364 |
144 | ALF ADP | 0.49 | 0.725275 |
145 | J7C | 0.48913 | 0.696629 |
146 | A3N | 0.48913 | 0.689655 |
147 | NWW | 0.488095 | 0.662651 |
148 | YLP | 0.486726 | 0.763441 |
149 | ARG AMP | 0.486486 | 0.752688 |
150 | K15 | 0.485714 | 0.642105 |
151 | QXG | 0.485714 | 0.863636 |
152 | OAD | 0.485714 | 0.802326 |
153 | 25A | 0.485437 | 0.77907 |
154 | GJV | 0.483871 | 0.681319 |
155 | J4G | 0.481132 | 0.804598 |
156 | PR8 | 0.481132 | 0.788889 |
157 | R2V | 0.481132 | 0.873563 |
158 | ADQ | 0.480769 | 0.802326 |
159 | A1R | 0.480769 | 0.816092 |
160 | HQG | 0.480392 | 0.790698 |
161 | DSH | 0.478261 | 0.696629 |
162 | TYM | 0.478261 | 0.813953 |
163 | B5Y | 0.477064 | 0.764045 |
164 | B5M | 0.477064 | 0.764045 |
165 | 1ZZ | 0.476636 | 0.723404 |
166 | BIS | 0.476636 | 0.755556 |
167 | 3OD | 0.476636 | 0.802326 |
168 | 62X | 0.47619 | 0.628866 |
169 | A3T | 0.474227 | 0.738095 |
170 | YLB | 0.474138 | 0.763441 |
171 | YLC | 0.474138 | 0.78022 |
172 | 48N | 0.473684 | 0.786517 |
173 | ZAS | 0.472527 | 0.693182 |
174 | 25L | 0.472222 | 0.790698 |
175 | MYR AMP | 0.472222 | 0.705263 |
176 | ADP BMA | 0.471698 | 0.781609 |
177 | 9X8 | 0.471698 | 0.804598 |
178 | OZV | 0.471154 | 0.8 |
179 | 5SV | 0.471154 | 0.709677 |
180 | RRB | 0.469027 | 0.941176 |
181 | AMP DBH | 0.468468 | 0.741573 |
182 | S4M | 0.468085 | 0.663158 |
183 | A3R | 0.466667 | 0.816092 |
184 | F2R | 0.466667 | 0.782609 |
185 | 7C5 | 0.464286 | 0.7 |
186 | MAO | 0.463158 | 0.709677 |
187 | JB6 | 0.462963 | 0.795455 |
188 | SXZ | 0.462963 | 0.684783 |
189 | NEC | 0.462366 | 0.674419 |
190 | A3G | 0.462366 | 0.761905 |
191 | YLA | 0.462185 | 0.763441 |
192 | 7MC | 0.461538 | 0.802198 |
193 | VRT | 0.46 | 0.735632 |
194 | KYE | 0.459459 | 0.670213 |
195 | KB1 | 0.458716 | 0.655914 |
196 | AYB | 0.458333 | 0.755319 |
197 | KXW | 0.45614 | 0.681319 |
198 | TAD | 0.45614 | 0.797753 |
199 | DQV | 0.45614 | 0.811765 |
200 | 4UV | 0.455357 | 0.764045 |
201 | IOT | 0.453782 | 0.755319 |
202 | ALF ADP 3PG | 0.452991 | 0.73913 |
203 | TXE | 0.452991 | 0.775281 |
204 | EO7 | 0.452632 | 0.896552 |
205 | LAQ | 0.452174 | 0.76087 |
206 | HZ2 | 0.452174 | 0.703297 |
207 | NWQ | 0.450549 | 0.647059 |
208 | KMQ | 0.45045 | 0.772727 |
209 | MHZ | 0.44898 | 0.673684 |
210 | KOY | 0.448276 | 0.704545 |
211 | LPA AMP | 0.448276 | 0.741935 |
212 | D3Y | 0.447619 | 0.752941 |
213 | GA7 | 0.447368 | 0.793103 |
214 | AFH | 0.447368 | 0.777778 |
215 | 4UU | 0.447368 | 0.764045 |
216 | N5O | 0.446809 | 0.729412 |
217 | 5AD | 0.445783 | 0.630952 |
218 | 3AM | 0.445652 | 0.764706 |
219 | DND | 0.444444 | 0.793103 |
220 | 6V0 | 0.444444 | 0.766667 |
221 | 2VA | 0.444444 | 0.72093 |
222 | HY8 | 0.444444 | 0.703297 |
223 | NAX | 0.444444 | 0.788889 |
224 | TXD | 0.444444 | 0.775281 |
225 | GTA | 0.443478 | 0.741935 |
226 | KH3 | 0.443478 | 0.652632 |
227 | S8M | 0.443396 | 0.727273 |
228 | GEK | 0.443396 | 0.727273 |
229 | V47 | 0.442308 | 0.686047 |
230 | Y3J | 0.44186 | 0.616279 |
231 | OMR | 0.440678 | 0.734043 |
232 | AF3 ADP 3PG | 0.440678 | 0.73913 |
233 | 7D7 | 0.440476 | 0.651163 |
234 | 3NZ | 0.440367 | 0.747126 |
235 | AHZ | 0.439655 | 0.723404 |
236 | 7D5 | 0.43956 | 0.727273 |
237 | COD | 0.439024 | 0.776596 |
238 | G3A | 0.438596 | 0.766667 |
239 | ATP A | 0.4375 | 0.767442 |
240 | N5A | 0.4375 | 0.705882 |
241 | ATP A A A | 0.4375 | 0.767442 |
242 | NAD IBO | 0.436975 | 0.77907 |
243 | NAD TDB | 0.436975 | 0.77907 |
244 | 594 | 0.436508 | 0.833333 |
245 | U4Y | 0.435897 | 0.707865 |
246 | A5D | 0.435644 | 0.709302 |
247 | AR6 AR6 | 0.434783 | 0.758621 |
248 | G5P | 0.434783 | 0.766667 |
249 | BS5 | 0.434426 | 0.83871 |
250 | N0B | 0.434109 | 0.763441 |
251 | YLY | 0.433071 | 0.755319 |
252 | A3P | 0.43299 | 0.776471 |
253 | A2P | 0.43299 | 0.764706 |
254 | NAI | 0.432203 | 0.775281 |
255 | EU9 | 0.432203 | 0.697917 |
256 | UP5 | 0.432203 | 0.784091 |
257 | 4UW | 0.432203 | 0.73913 |
258 | 80F | 0.432 | 0.782609 |
259 | SO8 | 0.431373 | 0.712644 |
260 | FZQ | 0.431373 | 0.875 |
261 | L3W | 0.425 | 0.793103 |
262 | Q2M | 0.425 | 0.666667 |
263 | Q34 | 0.425 | 0.635417 |
264 | K3K | 0.424779 | 0.704545 |
265 | BT5 | 0.424 | 0.755319 |
266 | OZP | 0.423729 | 0.681319 |
267 | AAT | 0.423077 | 0.681319 |
268 | CNA | 0.422764 | 0.813953 |
269 | NVA 2AD | 0.421569 | 0.727273 |
270 | A4P | 0.421488 | 0.747368 |
271 | KY2 | 0.420561 | 0.666667 |
272 | 7D4 | 0.42 | 0.75 |
273 | 2AM | 0.419355 | 0.776471 |
274 | K3E | 0.417391 | 0.696629 |
275 | AMP NAD | 0.416 | 0.770115 |
276 | NAD | 0.416 | 0.790698 |
277 | Q2V | 0.414634 | 0.655914 |
278 | T5A | 0.414634 | 0.763441 |
279 | K2K | 0.414414 | 0.688889 |
280 | V3L | 0.413462 | 0.77907 |
281 | NX8 | 0.413462 | 0.688889 |
282 | UPA | 0.413223 | 0.795455 |
283 | AP0 | 0.413223 | 0.747253 |
284 | 4TC | 0.413223 | 0.786517 |
285 | KYB | 0.412844 | 0.666667 |
286 | 2A5 | 0.411765 | 0.781609 |
287 | 590 | 0.410448 | 0.84375 |
288 | PPS | 0.409524 | 0.894118 |
289 | A3D | 0.409449 | 0.781609 |
290 | 7D3 | 0.408163 | 0.75 |
291 | 6MZ | 0.408163 | 0.747126 |
292 | FZK | 0.407767 | 0.883721 |
293 | PAP | 0.407767 | 0.788235 |
294 | ATR | 0.407767 | 0.776471 |
295 | D4F | 0.407692 | 0.76087 |
296 | NAJ PZO | 0.40625 | 0.747253 |
297 | OVE | 0.40625 | 0.790698 |
298 | 2SA | 0.40566 | 0.813953 |
299 | A6D | 0.405405 | 0.677419 |
300 | N37 | 0.404959 | 0.685393 |
301 | Q2P | 0.404762 | 0.635417 |
302 | BTX | 0.404762 | 0.763441 |
303 | NAQ | 0.40458 | 0.747253 |
304 | 3AD | 0.404494 | 0.722892 |
305 | 139 | 0.403226 | 0.788889 |
306 | ADJ | 0.403226 | 0.734043 |
307 | F0P | 0.401639 | 0.681319 |
308 | DZD | 0.401575 | 0.777778 |
309 | M24 | 0.4 | 0.75 |
310 | FZT | 0.4 | 0.863636 |
311 | 67D | 0.4 | 0.909091 |
This union binding pocket(no: 1) in the query (biounit: 4hws.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4hws.bio1) has 41 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |