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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 101 families. | |||||
1 | 3JPV | ic50 = 0.12 uM | 1DR | C15 H10 N2 O | c1ccc2c(c1.... |
2 | 4JX7 | ic50 = 123 nM | 1N6 | C20 H21 F3 N6 O | c1cc(cc(c1.... |
3 | 3CY2 | ic50 = 60 nM | MB9 | C17 H17 Cl N4 O | Cn1c2cc(cc.... |
4 | 3CXW | - | 7CP | C18 H18 Cl2 N4 O | Cn1c2c(ccc.... |
5 | 4GW8 | ic50 = 0.88 uM | 3RA | C17 H13 N3 O3 | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 70 families. | |||||
1 | 3JPV | ic50 = 0.12 uM | 1DR | C15 H10 N2 O | c1ccc2c(c1.... |
2 | 4JX7 | ic50 = 123 nM | 1N6 | C20 H21 F3 N6 O | c1cc(cc(c1.... |
3 | 3CY2 | ic50 = 60 nM | MB9 | C17 H17 Cl N4 O | Cn1c2cc(cc.... |
4 | 3CXW | - | 7CP | C18 H18 Cl2 N4 O | Cn1c2c(ccc.... |
5 | 4GW8 | ic50 = 0.88 uM | 3RA | C17 H13 N3 O3 | c1ccc(cc1).... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 1DR | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | LUM | 0.9641 |
2 | LFN | 0.9554 |
3 | ZSP | 0.9522 |
4 | H4B | 0.9501 |
5 | PRL | 0.9483 |
6 | NRA | 0.9457 |
7 | 1V3 | 0.9449 |
8 | EQU | 0.9447 |
9 | 6FB | 0.9436 |
10 | AP6 | 0.9413 |
11 | 2J1 | 0.9409 |
12 | 2WU | 0.9401 |
13 | Q0K | 0.9393 |
14 | 0NJ | 0.9387 |
15 | IDZ | 0.9382 |
16 | DX2 | 0.9368 |
17 | CUE | 0.9367 |
18 | S98 | 0.9364 |
19 | YZ9 | 0.9353 |
20 | HRD | 0.9352 |
21 | A05 | 0.9347 |
22 | PIQ | 0.9342 |
23 | HRM | 0.9339 |
24 | EST | 0.9323 |
25 | BGU | 0.9316 |
26 | S60 | 0.9313 |
27 | 9KZ | 0.9312 |
28 | GEN | 0.9307 |
29 | S0D | 0.9305 |
30 | FQX | 0.9304 |
31 | CR4 | 0.9295 |
32 | BMZ | 0.9294 |
33 | F40 | 0.9291 |
34 | 0SY | 0.9290 |
35 | 5OR | 0.9286 |
36 | II4 | 0.9283 |
37 | 2QU | 0.9272 |
38 | EES | 0.9270 |
39 | 5V7 | 0.9267 |
40 | ZRK | 0.9255 |
41 | CX6 | 0.9255 |
42 | K7H | 0.9245 |
43 | IQZ | 0.9243 |
44 | 1V4 | 0.9242 |
45 | OLU | 0.9239 |
46 | 18E | 0.9237 |
47 | J3Z | 0.9235 |
48 | 8SK | 0.9233 |
49 | LR8 | 0.9226 |
50 | 0UL | 0.9222 |
51 | 120 | 0.9218 |
52 | 5E5 | 0.9217 |
53 | MR4 | 0.9217 |
54 | CNI | 0.9214 |
55 | MR6 | 0.9210 |
56 | JRO | 0.9208 |
57 | 5VU | 0.9207 |
58 | 28A | 0.9204 |
59 | BIO | 0.9201 |
60 | SDN | 0.9200 |
61 | A6W | 0.9197 |
62 | 121 | 0.9191 |
63 | 801 | 0.9191 |
64 | 5TY | 0.9179 |
65 | 9CE | 0.9171 |
66 | 397 | 0.9170 |
67 | H75 | 0.9168 |
68 | LIG | 0.9168 |
69 | ITE | 0.9164 |
70 | Z21 | 0.9163 |
71 | VUP | 0.9161 |
72 | WLH | 0.9158 |
73 | 5TT | 0.9151 |
74 | 7FU | 0.9147 |
75 | 0FR | 0.9140 |
76 | AJG | 0.9138 |
77 | 6VW | 0.9137 |
78 | NDD | 0.9136 |
79 | JCZ | 0.9135 |
80 | 5NN | 0.9131 |
81 | 20D | 0.9131 |
82 | DNQ | 0.9128 |
83 | ZTW | 0.9128 |
84 | EMO | 0.9126 |
85 | 6P3 | 0.9126 |
86 | 2PK | 0.9125 |
87 | RHN | 0.9125 |
88 | 4CN | 0.9124 |
89 | P4L | 0.9123 |
90 | JF8 | 0.9122 |
91 | DX7 | 0.9122 |
92 | 0DF | 0.9120 |
93 | RGK | 0.9114 |
94 | 124 | 0.9114 |
95 | ANC | 0.9110 |
96 | WG8 | 0.9110 |
97 | 6QF | 0.9109 |
98 | 2PV | 0.9109 |
99 | 5AD | 0.9107 |
100 | YE6 | 0.9106 |
101 | E1K | 0.9103 |
102 | QIV | 0.9103 |
103 | 1V1 | 0.9100 |
104 | NEU | 0.9100 |
105 | 5SJ | 0.9095 |
106 | X48 | 0.9093 |
107 | 4AU | 0.9089 |
108 | Y3L | 0.9087 |
109 | 9TF | 0.9086 |
110 | L2K | 0.9086 |
111 | A73 | 0.9084 |
112 | P4T | 0.9082 |
113 | FYR | 0.9077 |
114 | 2GQ | 0.9076 |
115 | CHQ | 0.9076 |
116 | 5SD | 0.9067 |
117 | HNT | 0.9066 |
118 | ZRL | 0.9065 |
119 | N91 | 0.9064 |
120 | 122 | 0.9063 |
121 | EAE | 0.9058 |
122 | DHT | 0.9053 |
123 | VC3 | 0.9052 |
124 | MR5 | 0.9051 |
125 | DPT | 0.9050 |
126 | 1EL | 0.9048 |
127 | 6TJ | 0.9046 |
128 | 2P3 | 0.9046 |
129 | NKI | 0.9044 |
130 | X2M | 0.9040 |
131 | DFL | 0.9040 |
132 | 17M | 0.9038 |
133 | 6BK | 0.9034 |
134 | 272 | 0.9033 |
135 | R18 | 0.9033 |
136 | YE7 | 0.9030 |
137 | 1EB | 0.9030 |
138 | G2V | 0.9028 |
139 | 47V | 0.9023 |
140 | 1XS | 0.9022 |
141 | LL1 | 0.9021 |
142 | BP7 | 0.9020 |
143 | AJ1 | 0.9020 |
144 | ANF | 0.9019 |
145 | TCR | 0.9013 |
146 | KF5 | 0.9012 |
147 | HBI | 0.9012 |
148 | 3VX | 0.9011 |
149 | DXK | 0.9011 |
150 | DRG | 0.9010 |
151 | 3VS | 0.9010 |
152 | N0Z | 0.9008 |
153 | BHS | 0.9004 |
154 | THA | 0.9002 |
155 | 344 | 0.8998 |
156 | E3X | 0.8998 |
157 | AQN | 0.8997 |
158 | XCG | 0.8994 |
159 | CDJ | 0.8993 |
160 | 6H2 | 0.8991 |
161 | SZ5 | 0.8990 |
162 | 2D2 | 0.8988 |
163 | 5WT | 0.8987 |
164 | RSV | 0.8987 |
165 | W8L | 0.8985 |
166 | 62D | 0.8984 |
167 | 4HG | 0.8982 |
168 | NQ8 | 0.8982 |
169 | 6ZE | 0.8980 |
170 | AA | 0.8979 |
171 | IXM | 0.8977 |
172 | 3J8 | 0.8975 |
173 | 697 | 0.8974 |
174 | FHV | 0.8974 |
175 | 7G2 | 0.8974 |
176 | AN3 | 0.8971 |
177 | 5XL | 0.8971 |
178 | WV7 | 0.8970 |
179 | 39Z | 0.8967 |
180 | 363 | 0.8965 |
181 | DX8 | 0.8963 |
182 | 3F4 | 0.8960 |
183 | 4HB | 0.8960 |
184 | A9B | 0.8960 |
185 | H2W | 0.8960 |
186 | TES | 0.8959 |
187 | 68A | 0.8959 |
188 | ASD | 0.8957 |
189 | 4AB | 0.8953 |
190 | J38 | 0.8953 |
191 | LC1 | 0.8951 |
192 | 6DQ | 0.8951 |
193 | 25F | 0.8950 |
194 | 92O | 0.8950 |
195 | MBT | 0.8947 |
196 | 8M5 | 0.8945 |
197 | TMG | 0.8944 |
198 | OQC | 0.8944 |
199 | JBZ | 0.8943 |
200 | CZ0 | 0.8942 |
201 | UAY | 0.8940 |
202 | 57D | 0.8939 |
203 | WA1 | 0.8937 |
204 | M83 | 0.8935 |
205 | ESZ | 0.8935 |
206 | 27M | 0.8934 |
207 | AOM | 0.8931 |
208 | A63 | 0.8931 |
209 | 1V8 | 0.8931 |
210 | NEO | 0.8930 |
211 | 7EH | 0.8929 |
212 | 3WL | 0.8929 |
213 | ESR | 0.8927 |
214 | BA5 | 0.8927 |
215 | 4I8 | 0.8922 |
216 | 3GX | 0.8921 |
217 | 3VQ | 0.8921 |
218 | AO | 0.8920 |
219 | WS7 | 0.8917 |
220 | NIF | 0.8913 |
221 | AOX | 0.8913 |
222 | A5Q | 0.8912 |
223 | H2B | 0.8912 |
224 | 8D6 | 0.8909 |
225 | OA4 | 0.8907 |
226 | ADL | 0.8903 |
227 | 3R4 | 0.8902 |
228 | ZHA | 0.8902 |
229 | JTA | 0.8902 |
230 | AZN | 0.8901 |
231 | 833 | 0.8900 |
232 | 2K8 | 0.8900 |
233 | 9JT | 0.8898 |
234 | 338 | 0.8897 |
235 | M3F | 0.8894 |
236 | X0U | 0.8893 |
237 | GNV | 0.8892 |
238 | 4UM | 0.8890 |
239 | 3D1 | 0.8888 |
240 | EZL | 0.8888 |
241 | KLV | 0.8886 |
242 | BRY | 0.8886 |
243 | ANB | 0.8885 |
244 | B56 | 0.8884 |
245 | XYP XYP | 0.8884 |
246 | JAH | 0.8884 |
247 | 78Y | 0.8883 |
248 | 4FF | 0.8882 |
249 | 8MO | 0.8881 |
250 | IIH | 0.8880 |
251 | C4E | 0.8880 |
252 | KU1 | 0.8880 |
253 | BPY | 0.8876 |
254 | E9L | 0.8875 |
255 | 041 | 0.8875 |
256 | WS6 | 0.8873 |
257 | 79X | 0.8872 |
258 | 3D8 | 0.8870 |
259 | 1YL | 0.8870 |
260 | V1T | 0.8868 |
261 | M3W | 0.8864 |
262 | DT7 | 0.8863 |
263 | 5GV | 0.8862 |
264 | 3Y7 | 0.8860 |
265 | U14 | 0.8859 |
266 | 3QV | 0.8859 |
267 | 2JX | 0.8858 |
268 | 802 | 0.8858 |
269 | KLS | 0.8858 |
270 | B21 | 0.8853 |
271 | AGI | 0.8851 |
272 | TID | 0.8850 |
273 | TXQ | 0.8849 |
274 | UN9 | 0.8848 |
275 | UNJ | 0.8846 |
276 | 3ZB | 0.8844 |
277 | GNM | 0.8843 |
278 | U13 | 0.8843 |
279 | F18 | 0.8842 |
280 | 19E | 0.8835 |
281 | HHS | 0.8833 |
282 | AMR | 0.8832 |
283 | HH6 | 0.8830 |
284 | 6SD | 0.8829 |
285 | L03 | 0.8828 |
286 | 4BY | 0.8827 |
287 | 9UL | 0.8826 |
288 | ZZA | 0.8825 |
289 | 245 | 0.8824 |
290 | JMG | 0.8823 |
291 | EI1 | 0.8823 |
292 | QNM | 0.8821 |
293 | 1ZC | 0.8820 |
294 | LR2 | 0.8818 |
295 | BBP | 0.8814 |
296 | 1UZ | 0.8814 |
297 | 4BL | 0.8813 |
298 | STR | 0.8812 |
299 | 7FZ | 0.8811 |
300 | 1FL | 0.8810 |
301 | 27F | 0.8810 |
302 | 3L1 | 0.8809 |
303 | B1J | 0.8808 |
304 | BIK | 0.8805 |
305 | VT3 | 0.8805 |
306 | ODK | 0.8803 |
307 | 26C | 0.8802 |
308 | OTA | 0.8797 |
309 | 4ZF | 0.8795 |
310 | 6KT | 0.8793 |
311 | HBO | 0.8793 |
312 | 7MW | 0.8791 |
313 | NAG | 0.8791 |
314 | FZM | 0.8790 |
315 | PLO | 0.8785 |
316 | 6FX | 0.8784 |
317 | RDT | 0.8783 |
318 | O9T | 0.8783 |
319 | JWS | 0.8783 |
320 | K44 | 0.8780 |
321 | KP2 | 0.8780 |
322 | 6JM | 0.8780 |
323 | KLE | 0.8779 |
324 | 9OF | 0.8778 |
325 | O9Z | 0.8776 |
326 | XYS XYS | 0.8771 |
327 | A8D | 0.8770 |
328 | LI7 | 0.8768 |
329 | 2MQ | 0.8762 |
330 | A5H | 0.8760 |
331 | E6Q | 0.8760 |
332 | 97K | 0.8760 |
333 | 08C | 0.8760 |
334 | T21 | 0.8759 |
335 | NYJ | 0.8758 |
336 | 1HN | 0.8757 |
337 | 2QV | 0.8756 |
338 | AND | 0.8755 |
339 | LU2 | 0.8755 |
340 | B61 | 0.8753 |
341 | ADN | 0.8753 |
342 | 657 | 0.8751 |
343 | 38E | 0.8750 |
344 | 6ZW | 0.8750 |
345 | 3UG | 0.8748 |
346 | BBY | 0.8747 |
347 | 8V8 | 0.8746 |
348 | GJP | 0.8745 |
349 | 537 | 0.8743 |
350 | 3Q0 | 0.8743 |
351 | XYS XYP | 0.8742 |
352 | DNA | 0.8741 |
353 | 1OT | 0.8737 |
354 | GVY | 0.8737 |
355 | Q9T | 0.8730 |
356 | J1K | 0.8727 |
357 | 7G0 | 0.8727 |
358 | AJY | 0.8724 |
359 | BX4 | 0.8723 |
360 | PQM | 0.8723 |
361 | NAR | 0.8722 |
362 | 2QC | 0.8720 |
363 | A7H | 0.8718 |
364 | F02 | 0.8717 |
365 | 1VK | 0.8717 |
366 | PK3 | 0.8715 |
367 | 3MI | 0.8713 |
368 | 5B2 | 0.8713 |
369 | DY9 | 0.8712 |
370 | FF2 | 0.8710 |
371 | FNT | 0.8710 |
372 | 4RU | 0.8709 |
373 | 1HP | 0.8708 |
374 | OPA | 0.8706 |
375 | GO2 | 0.8701 |
376 | 549 | 0.8700 |
377 | 5S9 | 0.8700 |
378 | C0V | 0.8699 |
379 | 4GU | 0.8697 |
380 | JY4 | 0.8696 |
381 | AOI | 0.8693 |
382 | K25 | 0.8692 |
383 | COL | 0.8691 |
384 | NOM | 0.8690 |
385 | MFR | 0.8689 |
386 | ESJ | 0.8688 |
387 | JGB | 0.8683 |
388 | 15Q | 0.8680 |
389 | D9Z | 0.8678 |
390 | AOY | 0.8675 |
391 | NPS | 0.8675 |
392 | Z3R | 0.8670 |
393 | 789 | 0.8670 |
394 | 334 | 0.8667 |
395 | IA2 | 0.8666 |
396 | 907 | 0.8665 |
397 | 5M2 | 0.8662 |
398 | 8XL | 0.8661 |
399 | 0LA | 0.8661 |
400 | 1V0 | 0.8659 |
401 | JP2 | 0.8659 |
402 | 4NR | 0.8656 |
403 | HFT | 0.8656 |
404 | BSU | 0.8654 |
405 | HWB | 0.8654 |
406 | H5B | 0.8651 |
407 | 91F | 0.8650 |
408 | ESL | 0.8649 |
409 | 5ER | 0.8649 |
410 | NPX | 0.8649 |
411 | SJK | 0.8648 |
412 | SQM | 0.8648 |
413 | BIH | 0.8647 |
414 | QUE | 0.8646 |
415 | BPU | 0.8643 |
416 | 1UR | 0.8639 |
417 | MT6 | 0.8635 |
418 | 2AN | 0.8634 |
419 | FMQ | 0.8624 |
420 | VM1 | 0.8622 |
421 | E1T | 0.8621 |
422 | 4FC | 0.8621 |
423 | MD6 | 0.8620 |
424 | GNG | 0.8620 |
425 | KMP | 0.8620 |
426 | DT9 | 0.8620 |
427 | 5GT | 0.8616 |
428 | AXX | 0.8615 |
429 | MXD | 0.8614 |
430 | KMY | 0.8610 |
431 | 5WW | 0.8609 |
432 | RKV | 0.8606 |
433 | SWX | 0.8600 |
434 | 4G2 | 0.8600 |
435 | 0K7 | 0.8600 |
436 | THM | 0.8598 |
437 | PH2 | 0.8597 |
438 | GNJ | 0.8591 |
439 | CL9 | 0.8590 |
440 | H70 | 0.8587 |
441 | JG8 | 0.8586 |
442 | V2Z | 0.8582 |
443 | 1AJ | 0.8580 |
444 | 609 | 0.8579 |
445 | PEY | 0.8579 |
446 | GW3 | 0.8577 |
447 | 39R | 0.8574 |
448 | 4FE | 0.8572 |
449 | 51Y | 0.8570 |
450 | S0E | 0.8562 |
451 | MJW | 0.8562 |
452 | IDD | 0.8560 |
453 | 7EL | 0.8560 |
454 | 244 | 0.8552 |
455 | 2FX | 0.8551 |
456 | TIY | 0.8547 |
457 | QBP | 0.8542 |
458 | OAL | 0.8540 |
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 2BPM | 529 | 35.9223 |
2 | 2BPM | 529 | 35.9223 |
3 | 2JDR | GLY ARG PRO ARG THR THR SER PHE ALA GLU | 37.8981 |
4 | 2JDR | L20 | 37.8981 |
5 | 2GU8 | 796 | 40.1274 |
6 | 2JLD | AG1 | 40.4459 |
7 | 2JLD | AG1 | 40.4459 |
8 | 2JLD | AG1 | 40.4459 |
9 | 2JLD | AG1 | 40.4459 |
10 | 5IZF | 6J9 AZ1 DAR ACA DAR NH2 | 44.2675 |