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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 13 families. | |||||
1 | 1O5E | Ki = 1.8 uM | 132 | C21 H17 Cl N3 O | c1ccc(cc1).... |
2 | 1P57 | Ki = 40 uM | CR4 | C14 H12 N4 O | c1ccc(c(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 8 families. | |||||
1 | 1O5E | Ki = 1.8 uM | 132 | C21 H17 Cl N3 O | c1ccc(cc1).... |
2 | 1P57 | Ki = 40 uM | CR4 | C14 H12 N4 O | c1ccc(c(c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | CR4 | 1 | 1 |
2 | BMZ | 0.672131 | 0.951219 |
3 | 780 | 0.637681 | 1 |
4 | 802 | 0.61194 | 0.906977 |
5 | 801 | 0.567164 | 0.951219 |
6 | 785 | 0.554054 | 0.847826 |
7 | 334 | 0.549296 | 0.886364 |
8 | 653 | 0.538462 | 0.847826 |
9 | 656 | 0.525641 | 0.795918 |
10 | 123 | 0.513889 | 0.866667 |
11 | 655 | 0.5125 | 0.829787 |
12 | 693 | 0.505882 | 0.78 |
13 | 607 | 0.505882 | 0.8125 |
14 | 847 | 0.481481 | 0.78 |
15 | 130 | 0.473684 | 0.926829 |
16 | 312 | 0.472527 | 0.795918 |
17 | 121 | 0.472222 | 0.906977 |
18 | 120 | 0.44 | 0.686275 |
19 | 122 | 0.402778 | 0.951219 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 124 | 0.9987 |
2 | 0NJ | 0.9711 |
3 | MI2 | 0.9634 |
4 | 205 | 0.9585 |
5 | 23M | 0.9539 |
6 | AO | 0.9480 |
7 | 907 | 0.9452 |
8 | 3MI | 0.9444 |
9 | LC1 | 0.9421 |
10 | 1UR | 0.9411 |
11 | 1R5 | 0.9360 |
12 | 1UT | 0.9335 |
13 | 97K | 0.9322 |
14 | OLU | 0.9321 |
15 | A05 | 0.9320 |
16 | 27F | 0.9313 |
17 | 1V0 | 0.9312 |
18 | WG8 | 0.9305 |
19 | A64 | 0.9298 |
20 | 1V8 | 0.9297 |
21 | 1DR | 0.9295 |
22 | ZTW | 0.9278 |
23 | 22M | 0.9274 |
24 | 7G2 | 0.9258 |
25 | 4UM | 0.9257 |
26 | 29F | 0.9253 |
27 | 397 | 0.9252 |
28 | MBT | 0.9250 |
29 | 5TU | 0.9246 |
30 | D26 | 0.9243 |
31 | A63 | 0.9234 |
32 | 0UL | 0.9233 |
33 | 1UZ | 0.9231 |
34 | F36 | 0.9229 |
35 | G2V | 0.9228 |
36 | EES | 0.9224 |
37 | A8D | 0.9222 |
38 | Z3R | 0.9221 |
39 | GJG | 0.9206 |
40 | 6BK | 0.9197 |
41 | FCW | 0.9195 |
42 | JL7 | 0.9186 |
43 | C0V | 0.9185 |
44 | U14 | 0.9179 |
45 | 3K1 | 0.9175 |
46 | F18 | 0.9173 |
47 | F08 | 0.9172 |
48 | PRL | 0.9165 |
49 | 1V1 | 0.9165 |
50 | 5TT | 0.9165 |
51 | D25 | 0.9163 |
52 | 7EH | 0.9162 |
53 | A26 | 0.9160 |
54 | U13 | 0.9160 |
55 | 06R | 0.9154 |
56 | BMC | 0.9154 |
57 | 20N | 0.9153 |
58 | O53 | 0.9150 |
59 | 20D | 0.9140 |
60 | TVZ | 0.9137 |
61 | 39R | 0.9137 |
62 | RF2 | 0.9137 |
63 | 40N | 0.9132 |
64 | 2WU | 0.9132 |
65 | IDZ | 0.9128 |
66 | 72H | 0.9126 |
67 | A73 | 0.9123 |
68 | 18E | 0.9122 |
69 | 135 | 0.9122 |
70 | 08C | 0.9121 |
71 | AJG | 0.9120 |
72 | DFL | 0.9114 |
73 | BBP | 0.9112 |
74 | L2K | 0.9112 |
75 | 2OX | 0.9110 |
76 | A45 | 0.9108 |
77 | 1Q1 | 0.9105 |
78 | J84 | 0.9105 |
79 | VGV | 0.9102 |
80 | 245 | 0.9100 |
81 | CX6 | 0.9098 |
82 | SZ5 | 0.9096 |
83 | 6H2 | 0.9096 |
84 | 1V4 | 0.9096 |
85 | TEF | 0.9096 |
86 | 6FX | 0.9093 |
87 | 108 | 0.9083 |
88 | 8M5 | 0.9082 |
89 | S98 | 0.9078 |
90 | MR4 | 0.9077 |
91 | Q8D | 0.9076 |
92 | 31F | 0.9075 |
93 | SJR | 0.9075 |
94 | 1HP | 0.9072 |
95 | LUM | 0.9072 |
96 | 4FC | 0.9067 |
97 | PIC | 0.9065 |
98 | 3F4 | 0.9063 |
99 | 789 | 0.9063 |
100 | 25F | 0.9059 |
101 | FBC | 0.9058 |
102 | N5B | 0.9055 |
103 | 28A | 0.9054 |
104 | 1V3 | 0.9054 |
105 | BX4 | 0.9052 |
106 | GN5 | 0.9051 |
107 | P4T | 0.9051 |
108 | 5OR | 0.9050 |
109 | PIQ | 0.9049 |
110 | U55 | 0.9049 |
111 | EST | 0.9045 |
112 | BP5 | 0.9044 |
113 | 0OK | 0.9041 |
114 | 6P3 | 0.9040 |
115 | RGK | 0.9038 |
116 | 272 | 0.9038 |
117 | LZ7 | 0.9038 |
118 | HRM | 0.9037 |
119 | LZ4 | 0.9035 |
120 | ZAR | 0.9032 |
121 | NKI | 0.9031 |
122 | XAV | 0.9030 |
123 | 041 | 0.9028 |
124 | LIG | 0.9026 |
125 | CUE | 0.9026 |
126 | 91F | 0.9024 |
127 | SNV | 0.9024 |
128 | P7V | 0.9022 |
129 | Q8G | 0.9020 |
130 | HRD | 0.9020 |
131 | T21 | 0.9020 |
132 | W2E | 0.9018 |
133 | RSV | 0.9014 |
134 | SDN | 0.9009 |
135 | 47X | 0.9007 |
136 | 6QT | 0.9005 |
137 | CIU | 0.9003 |
138 | 1XS | 0.9000 |
139 | BSU | 0.8997 |
140 | MT6 | 0.8997 |
141 | 2UV | 0.8997 |
142 | U12 | 0.8995 |
143 | H4B | 0.8993 |
144 | S1C | 0.8992 |
145 | M3W | 0.8991 |
146 | ESJ | 0.8991 |
147 | S45 | 0.8990 |
148 | 0DF | 0.8989 |
149 | MR5 | 0.8986 |
150 | 5WW | 0.8986 |
151 | 72G | 0.8985 |
152 | STR | 0.8983 |
153 | 338 | 0.8982 |
154 | K0G | 0.8982 |
155 | BXS | 0.8982 |
156 | AD6 | 0.8975 |
157 | 0MB | 0.8975 |
158 | AGI | 0.8972 |
159 | YE6 | 0.8969 |
160 | E9L | 0.8967 |
161 | Q92 | 0.8967 |
162 | IIH | 0.8967 |
163 | 6T5 | 0.8965 |
164 | 2J1 | 0.8965 |
165 | UAY | 0.8964 |
166 | JVB | 0.8961 |
167 | KWV | 0.8958 |
168 | AQN | 0.8957 |
169 | 2QU | 0.8956 |
170 | E98 | 0.8955 |
171 | BC5 | 0.8952 |
172 | 4CN | 0.8952 |
173 | ECS | 0.8950 |
174 | 68C | 0.8950 |
175 | QS4 | 0.8949 |
176 | 5S9 | 0.8947 |
177 | A9B | 0.8946 |
178 | 90G | 0.8946 |
179 | Q11 | 0.8944 |
180 | TVC | 0.8944 |
181 | WA1 | 0.8944 |
182 | KLS | 0.8944 |
183 | 83D | 0.8944 |
184 | S0D | 0.8942 |
185 | J3B | 0.8941 |
186 | IY5 | 0.8941 |
187 | 1FE | 0.8939 |
188 | LR8 | 0.8939 |
189 | D64 | 0.8938 |
190 | ZSP | 0.8937 |
191 | 7KE | 0.8936 |
192 | 7FZ | 0.8935 |
193 | G1L | 0.8935 |
194 | C4E | 0.8931 |
195 | 1ZC | 0.8929 |
196 | E92 | 0.8928 |
197 | EQU | 0.8923 |
198 | Q0K | 0.8923 |
199 | MBE | 0.8921 |
200 | M83 | 0.8919 |
201 | 0DJ | 0.8919 |
202 | 2ZI | 0.8918 |
203 | WF4 | 0.8917 |
204 | MKN | 0.8916 |
205 | KU1 | 0.8915 |
206 | RHN | 0.8914 |
207 | AJ1 | 0.8912 |
208 | 3WL | 0.8911 |
209 | 5ER | 0.8905 |
210 | 7FU | 0.8905 |
211 | 3DE | 0.8904 |
212 | NPS | 0.8902 |
213 | AP6 | 0.8901 |
214 | 47V | 0.8900 |
215 | NIF | 0.8900 |
216 | 4ZF | 0.8899 |
217 | P4L | 0.8899 |
218 | 6JM | 0.8896 |
219 | DFV | 0.8893 |
220 | U4J | 0.8890 |
221 | AV7 | 0.8888 |
222 | 697 | 0.8887 |
223 | M4N | 0.8887 |
224 | J2N | 0.8886 |
225 | 6DQ | 0.8886 |
226 | 5DE | 0.8886 |
227 | 4DE | 0.8885 |
228 | VT3 | 0.8884 |
229 | Z94 | 0.8884 |
230 | GEN | 0.8881 |
231 | VUP | 0.8881 |
232 | STL | 0.8880 |
233 | LU2 | 0.8879 |
234 | NDD | 0.8879 |
235 | 4AU | 0.8878 |
236 | L43 | 0.8878 |
237 | MRE | 0.8877 |
238 | 6F3 | 0.8876 |
239 | TID | 0.8875 |
240 | 797 | 0.8874 |
241 | 5ZM | 0.8872 |
242 | 196 | 0.8870 |
243 | NRA | 0.8869 |
244 | LFN | 0.8868 |
245 | J1K | 0.8868 |
246 | X8I | 0.8867 |
247 | JAH | 0.8866 |
248 | EI1 | 0.8865 |
249 | 4AB | 0.8864 |
250 | ZEA | 0.8863 |
251 | O9Q | 0.8863 |
252 | ERJ | 0.8854 |
253 | Z21 | 0.8853 |
254 | CDJ | 0.8853 |
255 | HPX | 0.8848 |
256 | 4UE | 0.8847 |
257 | PQM | 0.8846 |
258 | OSY | 0.8846 |
259 | HBI | 0.8844 |
260 | H2B | 0.8844 |
261 | WLH | 0.8840 |
262 | SNJ | 0.8839 |
263 | 2JP | 0.8838 |
264 | 5VU | 0.8835 |
265 | 7G0 | 0.8834 |
266 | 2P3 | 0.8833 |
267 | K7H | 0.8832 |
268 | XYP XYP | 0.8831 |
269 | 62D | 0.8831 |
270 | 0K7 | 0.8830 |
271 | 15Q | 0.8830 |
272 | 9C8 | 0.8829 |
273 | 9CE | 0.8829 |
274 | AX1 | 0.8828 |
275 | 3XL | 0.8828 |
276 | BIO | 0.8827 |
277 | 521 | 0.8826 |
278 | TFX | 0.8825 |
279 | 4P9 | 0.8825 |
280 | MR6 | 0.8825 |
281 | 6VW | 0.8825 |
282 | ITE | 0.8824 |
283 | JRO | 0.8824 |
284 | 6JO | 0.8824 |
285 | QUE | 0.8824 |
286 | 6ZE | 0.8823 |
287 | CMP | 0.8823 |
288 | 7LU | 0.8821 |
289 | 4YE | 0.8820 |
290 | LJ5 | 0.8820 |
291 | PLO | 0.8819 |
292 | F40 | 0.8817 |
293 | E8Z | 0.8815 |
294 | J3Z | 0.8814 |
295 | 517 | 0.8814 |
296 | NZ4 | 0.8813 |
297 | 72D | 0.8812 |
298 | SAU | 0.8811 |
299 | 0SY | 0.8811 |
300 | 17M | 0.8810 |
301 | DX7 | 0.8810 |
302 | ESR | 0.8808 |
303 | IXG | 0.8807 |
304 | 7ZO | 0.8807 |
305 | 6FB | 0.8805 |
306 | 26C | 0.8804 |
307 | 613 | 0.8803 |
308 | II4 | 0.8803 |
309 | HMO | 0.8803 |
310 | ZUF | 0.8801 |
311 | FHV | 0.8801 |
312 | 0S0 | 0.8799 |
313 | 32F | 0.8799 |
314 | 0LA | 0.8798 |
315 | 1EL | 0.8798 |
316 | 72E | 0.8798 |
317 | 92O | 0.8798 |
318 | QIV | 0.8798 |
319 | TFQ | 0.8798 |
320 | CWE | 0.8796 |
321 | 5XL | 0.8795 |
322 | NVS | 0.8795 |
323 | AOX | 0.8793 |
324 | 4ZW | 0.8793 |
325 | 4HG | 0.8791 |
326 | KW7 | 0.8791 |
327 | 1UW | 0.8790 |
328 | 833 | 0.8790 |
329 | PIT | 0.8788 |
330 | NAR | 0.8786 |
331 | LJ2 | 0.8785 |
332 | 109 | 0.8782 |
333 | 738 | 0.8781 |
334 | YE7 | 0.8780 |
335 | EZL | 0.8780 |
336 | A6W | 0.8778 |
337 | 8CC | 0.8775 |
338 | Y3L | 0.8774 |
339 | JF8 | 0.8772 |
340 | ZRK | 0.8771 |
341 | 7EL | 0.8770 |
342 | HUL | 0.8769 |
343 | HDI | 0.8768 |
344 | 8V8 | 0.8765 |
345 | 26A | 0.8761 |
346 | DX2 | 0.8761 |
347 | 79X | 0.8758 |
348 | DX8 | 0.8756 |
349 | A5Q | 0.8756 |
350 | YZ9 | 0.8755 |
351 | KWD | 0.8755 |
352 | A5H | 0.8753 |
353 | BRZ | 0.8753 |
354 | 3Q0 | 0.8753 |
355 | O9T | 0.8753 |
356 | E6Q | 0.8751 |
357 | JA5 | 0.8751 |
358 | 90M | 0.8750 |
359 | LWA | 0.8749 |
360 | FTK | 0.8748 |
361 | W8L | 0.8748 |
362 | J8D | 0.8746 |
363 | 2QV | 0.8745 |
364 | 4B8 | 0.8745 |
365 | HH6 | 0.8744 |
366 | QME | 0.8740 |
367 | LI7 | 0.8740 |
368 | AOM | 0.8740 |
369 | 4YF | 0.8740 |
370 | L02 | 0.8739 |
371 | ESZ | 0.8738 |
372 | 9JT | 0.8738 |
373 | 6WL | 0.8738 |
374 | 2JX | 0.8738 |
375 | OUG | 0.8738 |
376 | MHB | 0.8738 |
377 | BON | 0.8737 |
378 | JMG | 0.8735 |
379 | XDL XYP | 0.8734 |
380 | WCU | 0.8733 |
381 | 1OT | 0.8732 |
382 | 1CE | 0.8731 |
383 | 1EB | 0.8729 |
384 | IW3 | 0.8723 |
385 | 9EG | 0.8722 |
386 | M5A | 0.8721 |
387 | 27M | 0.8720 |
388 | BRY | 0.8719 |
389 | 5SD | 0.8719 |
390 | HHB | 0.8718 |
391 | XYP XDN | 0.8718 |
392 | ESM | 0.8717 |
393 | END | 0.8716 |
394 | H2W | 0.8715 |
395 | PJK | 0.8713 |
396 | 2PK | 0.8713 |
397 | OUA | 0.8712 |
398 | PQS | 0.8711 |
399 | 2PV | 0.8709 |
400 | CT0 | 0.8708 |
401 | 4AJ | 0.8707 |
402 | 6WU | 0.8702 |
403 | 9YD | 0.8700 |
404 | WV7 | 0.8699 |
405 | 5XM | 0.8698 |
406 | 3SU | 0.8697 |
407 | 103 | 0.8695 |
408 | 5AD | 0.8694 |
409 | ADL | 0.8692 |
410 | 5Z5 | 0.8690 |
411 | ASD | 0.8687 |
412 | KLE | 0.8687 |
413 | B1J | 0.8686 |
414 | BBY | 0.8684 |
415 | 3N0 | 0.8683 |
416 | LJ1 | 0.8683 |
417 | 5SJ | 0.8682 |
418 | ARJ | 0.8682 |
419 | NOC | 0.8682 |
420 | 38E | 0.8682 |
421 | F02 | 0.8679 |
422 | BGU | 0.8678 |
423 | FYR | 0.8678 |
424 | 6MD | 0.8678 |
425 | XYS XYP | 0.8677 |
426 | DHT | 0.8675 |
427 | JVD | 0.8675 |
428 | FNT | 0.8674 |
429 | IDD | 0.8673 |
430 | 2L1 | 0.8671 |
431 | ICD | 0.8670 |
432 | J38 | 0.8670 |
433 | HNT | 0.8670 |
434 | XYS XYS | 0.8669 |
435 | DEH | 0.8668 |
436 | LOT | 0.8666 |
437 | J45 | 0.8665 |
438 | TES | 0.8661 |
439 | BER | 0.8660 |
440 | ECZ | 0.8660 |
441 | 4NR | 0.8659 |
442 | XCG | 0.8659 |
443 | YIP | 0.8657 |
444 | 39Z | 0.8656 |
445 | 1FL | 0.8655 |
446 | 1CA | 0.8654 |
447 | QNM | 0.8652 |
448 | AVX | 0.8648 |
449 | 01I | 0.8645 |
450 | JCZ | 0.8644 |
451 | DDC | 0.8643 |
452 | IQW | 0.8643 |
453 | UN9 | 0.8642 |
454 | IGP | 0.8638 |
455 | H32 | 0.8636 |
456 | A9E | 0.8633 |
457 | 36K | 0.8631 |
458 | A5W | 0.8630 |
459 | NU3 | 0.8627 |
460 | 57D | 0.8627 |
461 | T5J | 0.8625 |
462 | ENY | 0.8624 |
463 | JCQ | 0.8622 |
464 | 6JP | 0.8621 |
465 | 6DH | 0.8621 |
466 | 7FC | 0.8620 |
467 | 3D8 | 0.8620 |
468 | F5N | 0.8620 |
469 | JKN | 0.8617 |
470 | JMM | 0.8617 |
471 | GA6 | 0.8612 |
472 | 3JC | 0.8611 |
473 | FSE | 0.8610 |
474 | 28B | 0.8610 |
475 | 3VS | 0.8608 |
476 | U32 | 0.8605 |
477 | KMP | 0.8605 |
478 | HCC | 0.8604 |
479 | IXM | 0.8603 |
480 | R18 | 0.8602 |
481 | FZM | 0.8600 |
482 | JBZ | 0.8600 |
483 | FMH | 0.8599 |
484 | CX5 | 0.8596 |
485 | DZ3 | 0.8596 |
486 | NAL | 0.8591 |
487 | 1VG | 0.8590 |
488 | 8D6 | 0.8590 |
489 | 4FF | 0.8586 |
490 | 55H | 0.8585 |
491 | 609 | 0.8584 |
492 | HPK | 0.8582 |
493 | 5E5 | 0.8580 |
494 | 35K | 0.8580 |
495 | EAE | 0.8576 |
496 | E3X | 0.8572 |
497 | BIH | 0.8571 |
498 | 3G5 | 0.8571 |
499 | X2L | 0.8568 |
500 | 0FR | 0.8566 |
501 | S62 | 0.8542 |
502 | 5M2 | 0.8538 |
503 | 1SX | 0.8536 |
504 | EAA | 0.8534 |
505 | PCQ | 0.8530 |
506 | 8E3 | 0.8528 |
507 | 5H6 | 0.8527 |
508 | IS2 | 0.8526 |
509 | L1T | 0.8524 |
510 | 3UG | 0.8511 |
This union binding pocket(no: 1) in the query (biounit: 1o5e.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1NFU | RRP | 48.8189 |
2 | 1RTF | BEN | 50 |