Receptor
PDB id Resolution Class Description Source Keywords
5II1 2.02 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN POLYBROM COMPLEX WITH 1-METHYLISOCHROMENO[3,4-C]PYRAZOL-5(3H)-ONE HOMO SAPIENS BROMODOMAIN COMPLEX SMALL MOLECULE STRUCTURAL GENOMICS COSGC TRANSCRIPTION
Ref.: DISCOVERY AND OPTIMIZATION OF A SELECTIVE LIGAND FO SWITCH/SUCROSE NONFERMENTING-RELATED BROMODOMAINS O POLYBROMO PROTEIN-1 BY THE USE OF VIRTUAL SCREENING HYDRATION ANALYSIS. J.MED.CHEM. V. 59 8787 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6BL A:801;
B:801;
 Valid;
Valid;
 none;
none;
 submit data
200.193 C11 H8 N2 O2 Cc1c-...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FH7 1.47 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH COMPOUND 18 HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: IDENTIFICATION AND DEVELOPMENT OF 2,3-DIHYDROPYRROLO[1,2-A]QUINAZOLIN-5(1H)-ONE INHIB TARGETING BROMODOMAINS WITHIN THE SWITCH/SUCROSE NONFERMENTING COMPLEX. J.MED.CHEM. V. 59 5095 2016
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
11 6HAZ - FX5 C14 H18 N5 O c1ccc(c(c1....
12 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6BL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6BL 1 1
2 64C 0.553571 0.888889
3 64E 0.525424 0.851064
4 64F 0.5 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: 6BL; Similar ligands found: 677
No: Ligand Similarity coefficient
1 X8D 0.9987
2 9AP 0.9756
3 LDR 0.9754
4 5WY 0.9567
5 TOF 0.9542
6 PEY 0.9540
7 HNQ 0.9535
8 8XQ 0.9529
9 7ZE 0.9522
10 RXA 0.9501
11 4AN 0.9500
12 2ZQ 0.9494
13 MUA 0.9479
14 4KL 0.9479
15 226 0.9466
16 VK3 0.9464
17 582 0.9458
18 NQ 0.9457
19 DNC 0.9449
20 FLV 0.9446
21 30G 0.9443
22 5VJ 0.9441
23 Z5P 0.9440
24 9KT 0.9436
25 B60 0.9430
26 NTZ 0.9430
27 37T 0.9428
28 QPR 0.9425
29 DNA 0.9417
30 NID 0.9417
31 MAQ 0.9403
32 LI6 0.9396
33 C2Y 0.9379
34 28N 0.9367
35 G12 0.9364
36 UAN 0.9364
37 2LY 0.9352
38 92P 0.9351
39 Q6T 0.9350
40 DPZ 0.9347
41 2AK 0.9347
42 92K 0.9339
43 KYA 0.9336
44 BPU 0.9336
45 MT8 0.9331
46 PYQ 0.9325
47 18N 0.9325
48 DNF 0.9320
49 EA1 0.9319
50 3J8 0.9319
51 ZYR 0.9312
52 H5B 0.9311
53 4VS 0.9311
54 9MG 0.9302
55 I6G 0.9302
56 PDC 0.9298
57 INE 0.9295
58 CFF 0.9295
59 7NI 0.9291
60 AZ9 0.9289
61 R6T 0.9285
62 0N7 0.9281
63 BDP 0.9278
64 209 0.9275
65 Q7A 0.9274
66 ICO 0.9269
67 DRG 0.9262
68 FBG 0.9261
69 BEA 0.9260
70 4MU 0.9258
71 AKH 0.9257
72 HQD 0.9256
73 PX7 0.9253
74 1X7 0.9251
75 HLD 0.9246
76 AJ2 0.9245
77 M5K 0.9245
78 1QP 0.9241
79 4ME 0.9237
80 537 0.9236
81 AQO 0.9231
82 TEP 0.9228
83 MHK 0.9225
84 UNC 0.9224
85 AZ8 0.9222
86 5NS 0.9217
87 0GZ 0.9213
88 42C 0.9213
89 J9W 0.9213
90 JR2 0.9213
91 ZVO 0.9207
92 7I2 0.9207
93 FOT 0.9207
94 4HC 0.9206
95 5VL 0.9204
96 CLZ 0.9204
97 PE0 0.9202
98 M6N 0.9201
99 AA 0.9200
100 BGC 0.9198
101 N8Y 0.9198
102 SRO 0.9196
103 8MO 0.9196
104 MEW 0.9194
105 QX4 0.9193
106 0FK 0.9187
107 5RN 0.9184
108 5NE 0.9178
109 8HC 0.9176
110 J9Q 0.9175
111 XHP 0.9174
112 2FQ 0.9171
113 PHH 0.9170
114 12B 0.9170
115 0XT 0.9170
116 HQT 0.9169
117 7VS 0.9165
118 Q24 0.9164
119 TIY 0.9162
120 IJZ 0.9161
121 12Q 0.9161
122 7B3 0.9161
123 DQU 0.9160
124 GLC 0.9158
125 97T 0.9155
126 F12 0.9154
127 E7Z 0.9151
128 B62 0.9150
129 3IT 0.9149
130 9FE 0.9147
131 PFB 0.9147
132 39O 0.9141
133 APZ 0.9139
134 LZ2 0.9138
135 44W 0.9135
136 OTW 0.9135
137 H33 0.9135
138 HA5 0.9134
139 FE DB1 0.9130
140 67X 0.9129
141 KJY 0.9124
142 URC 0.9124
143 5WX 0.9124
144 CH9 0.9124
145 ZZ8 0.9122
146 M2K 0.9121
147 JUG 0.9121
148 9FL 0.9120
149 D07 0.9120
150 0FO 0.9118
151 BZJ 0.9116
152 HLZ 0.9115
153 DPT 0.9113
154 G3F 0.9112
155 TTL 0.9110
156 PD2 0.9102
157 0F9 0.9102
158 8G0 0.9100
159 KJH 0.9098
160 1IT 0.9098
161 ANF 0.9096
162 6VD 0.9095
163 AIN 0.9090
164 C2U 0.9088
165 M5N 0.9085
166 AJV 0.9081
167 5QX 0.9079
168 7W1 0.9079
169 OTD 0.9077
170 HJP 0.9077
171 BK9 0.9077
172 CWS 0.9076
173 MVN 0.9074
174 B56 0.9074
175 9UL 0.9071
176 2D3 0.9071
177 4TU 0.9070
178 DBJ 0.9070
179 8S0 0.9070
180 NDM 0.9069
181 G1O 0.9068
182 1HN 0.9068
183 XM5 0.9067
184 TQU 0.9065
185 0P6 0.9065
186 15N 0.9061
187 TTY 0.9060
188 THA 0.9057
189 MVL 0.9057
190 9CA 0.9054
191 GDE 0.9051
192 6ME 0.9049
193 JKZ 0.9047
194 GJP 0.9046
195 SKA 0.9043
196 4Z4 0.9041
197 GCS 0.9039
198 M5H 0.9035
199 GTR 0.9033
200 C9E 0.9032
201 ROI 0.9032
202 IBM 0.9030
203 KFH 0.9025
204 PXL 0.9024
205 KUF 0.9023
206 495 0.9019
207 OA3 0.9019
208 680 0.9019
209 M1Q 0.9019
210 7MX 0.9018
211 Q77 0.9018
212 SYA 0.9017
213 2KA 0.9016
214 MXX 0.9012
215 5RO 0.9012
216 4RU 0.9011
217 44V 0.9010
218 PJW 0.9010
219 TNF 0.9008
220 8CM 0.9007
221 CKA 0.9007
222 1KP 0.9006
223 NVU 0.9005
224 7WR 0.9004
225 GV9 0.9003
226 AY4 0.9002
227 7FF 0.9001
228 HZQ 0.8999
229 M0Q 0.8997
230 0JD 0.8993
231 75K 0.8992
232 MT0 0.8991
233 M0W 0.8979
234 M4E 0.8978
235 KIB 0.8977
236 XAZ 0.8976
237 JG8 0.8973
238 FDR 0.8972
239 XQK 0.8972
240 32X 0.8971
241 52C 0.8970
242 ONR 0.8968
243 E1T 0.8967
244 VNL 0.8967
245 UFO 0.8965
246 GAL 0.8963
247 HTP 0.8960
248 O2A 0.8958
249 8TX 0.8957
250 L7T 0.8956
251 BA5 0.8956
252 3MB 0.8954
253 DX3 0.8954
254 2SX 0.8954
255 DRL 0.8953
256 GCW 0.8953
257 AP4 0.8950
258 BTY 0.8948
259 OVM 0.8948
260 PQK 0.8946
261 5OB 0.8946
262 KGK 0.8943
263 2O6 0.8942
264 JXW 0.8942
265 M1H 0.8941
266 JYB 0.8941
267 YSO 0.8937
268 R8V 0.8937
269 3WA 0.8936
270 DIU 0.8932
271 344 0.8932
272 5JQ 0.8931
273 GUN 0.8929
274 9DG 0.8927
275 AJY 0.8925
276 27B 0.8924
277 MB1 0.8923
278 GIM 0.8919
279 HKD 0.8918
280 6R8 0.8918
281 3NY 0.8917
282 QBK 0.8915
283 5M0 0.8915
284 II4 0.8915
285 RD4 0.8914
286 Q71 0.8914
287 DHQ 0.8913
288 2ZM 0.8912
289 6X9 0.8912
290 A7W 0.8912
291 B55 0.8912
292 2HU 0.8911
293 TT4 0.8910
294 8GK 0.8910
295 AZA 0.8909
296 IGA 0.8906
297 GCB 0.8905
298 TBS 0.8904
299 2K8 0.8904
300 6NT 0.8902
301 3MG 0.8901
302 K32 0.8900
303 2HQ 0.8899
304 GTQ 0.8899
305 APS 0.8899
306 8WZ 0.8897
307 NLA 0.8896
308 FGZ 0.8895
309 K17 0.8895
310 X0W 0.8893
311 0HO 0.8892
312 5NI 0.8891
313 NDH 0.8890
314 W8G 0.8890
315 GCU 0.8888
316 FDB 0.8888
317 K6X 0.8888
318 0HN 0.8888
319 IV2 0.8887
320 ORO 0.8885
321 54X 0.8885
322 ABI 0.8884
323 KT7 0.8881
324 X11 0.8880
325 K22 0.8880
326 SHG 0.8879
327 ARP 0.8879
328 MO8 0.8879
329 86J 0.8877
330 5RG 0.8875
331 XAN 0.8875
332 MOK 0.8874
333 EVA 0.8873
334 DIN 0.8872
335 141 0.8871
336 6QF 0.8870
337 1F1 0.8870
338 6NI 0.8869
339 1A7 0.8865
340 GNM 0.8864
341 CTS 0.8864
342 JXN 0.8857
343 SOR 0.8856
344 PH2 0.8851
345 QWW 0.8850
346 TNL 0.8849
347 7CT 0.8849
348 VXX 0.8849
349 4AA 0.8847
350 7VJ 0.8846
351 AEZ 0.8846
352 3A9 0.8846
353 3Z8 0.8845
354 3PF 0.8844
355 F2W 0.8843
356 GJS 0.8842
357 BPY 0.8840
358 8W9 0.8839
359 3F0 0.8838
360 PQ0 0.8836
361 TWO 0.8835
362 JAW 0.8834
363 JY4 0.8834
364 M6Z 0.8833
365 6CS 0.8830
366 BZ3 0.8830
367 TVP 0.8829
368 54G 0.8829
369 I3A 0.8828
370 9TZ 0.8828
371 06B 0.8827
372 JP2 0.8826
373 YH7 0.8826
374 1U6 0.8825
375 BSP 0.8824
376 2JK 0.8824
377 1P7 0.8824
378 GXY 0.8824
379 692 0.8824
380 LGC 0.8823
381 774 0.8823
382 OXC 0.8823
383 V1T 0.8822
384 LT8 0.8822
385 96U 0.8822
386 ESI 0.8821
387 QMS 0.8821
388 F31 0.8821
389 1SQ 0.8821
390 DHK 0.8819
391 HHR 0.8815
392 M1A 0.8814
393 9R5 0.8813
394 G3E 0.8811
395 EYA 0.8810
396 X09 0.8810
397 LKA 0.8810
398 GTZ 0.8808
399 A2F 0.8807
400 HHS 0.8807
401 XQG 0.8806
402 NAG 0.8804
403 HQY 0.8804
404 GM7 0.8804
405 60Q 0.8802
406 UQ 0.8802
407 5JL 0.8801
408 B57 0.8801
409 1NP 0.8800
410 ES1 0.8799
411 XFE 0.8799
412 8XL 0.8797
413 CTL 0.8796
414 67N 0.8796
415 DOR 0.8795
416 K44 0.8794
417 7HQ 0.8793
418 AZG 0.8791
419 AW5 0.8791
420 0FN 0.8789
421 24W 0.8787
422 EJZ 0.8787
423 39A 0.8787
424 GNV 0.8787
425 5SG 0.8786
426 CFP 0.8786
427 PRF 0.8785
428 5Q0 0.8785
429 N0Z 0.8785
430 QQQ 0.8784
431 M1E 0.8784
432 E1K 0.8783
433 6AP 0.8783
434 68A 0.8783
435 MT5 0.8781
436 3HA 0.8779
437 SLS 0.8778
438 DBH 0.8778
439 8IG 0.8778
440 KIF 0.8778
441 39U 0.8777
442 TRP 0.8777
443 OCH 0.8777
444 3M0 0.8777
445 DK1 0.8777
446 JB8 0.8777
447 5MK 0.8777
448 5IQ 0.8776
449 IOS 0.8776
450 MS9 0.8775
451 DX4 0.8775
452 COU 0.8775
453 SYR 0.8774
454 BOA 0.8774
455 1LM 0.8773
456 JDN 0.8771
457 UFV 0.8770
458 BHA 0.8770
459 2AL 0.8770
460 MYI 0.8769
461 1LQ 0.8768
462 LT2 0.8767
463 ZME 0.8766
464 2F6 0.8766
465 ODO 0.8766
466 BNT 0.8765
467 D48 0.8765
468 49O 0.8765
469 1XM 0.8765
470 878 0.8764
471 JBQ 0.8763
472 5QY 0.8760
473 PXM 0.8760
474 5OF 0.8760
475 8NX 0.8760
476 THM 0.8760
477 5XC 0.8759
478 4YS 0.8759
479 KJU 0.8757
480 7ME 0.8757
481 94W 0.8756
482 RPQ 0.8756
483 QAS 0.8752
484 CK2 0.8752
485 PHT 0.8752
486 PRZ 0.8751
487 A13 0.8751
488 ANC 0.8751
489 290 0.8747
490 QX2 0.8747
491 5B1 0.8747
492 0W8 0.8746
493 EYK 0.8746
494 MRW 0.8745
495 SE2 0.8745
496 3GQ 0.8744
497 FA0 0.8742
498 JBH 0.8742
499 1X8 0.8740
500 QAT 0.8738
501 JPZ 0.8738
502 N5J 0.8737
503 23J 0.8736
504 DQN 0.8736
505 2D0 0.8735
506 4FS 0.8734
507 O72 0.8733
508 N2I 0.8733
509 2J9 0.8730
510 GZ8 0.8729
511 BCP 0.8729
512 J5I 0.8728
513 1WC 0.8728
514 5CU 0.8727
515 03V 0.8724
516 X05 0.8723
517 4M0 0.8723
518 2AQ 0.8721
519 HHA 0.8720
520 61M 0.8719
521 5NU 0.8718
522 HA7 0.8716
523 9ZE 0.8715
524 DTR 0.8714
525 GOX 0.8714
526 ES5 0.8714
527 DOB 0.8713
528 HH8 0.8712
529 NTM 0.8712
530 B5D 0.8710
531 8WO 0.8710
532 HBO 0.8710
533 HQJ 0.8709
534 IAC 0.8709
535 091 0.8704
536 CB1 0.8703
537 JUO 0.8702
538 L07 0.8702
539 SX1 0.8702
540 BIK 0.8701
541 173 0.8701
542 SKM 0.8700
543 KDO 0.8700
544 5PX 0.8700
545 AN3 0.8697
546 EGR 0.8695
547 4XH 0.8694
548 4M4 0.8694
549 KKN 0.8692
550 J01 0.8690
551 5WV 0.8690
552 V55 0.8689
553 1XN 0.8688
554 8WT 0.8688
555 LZM 0.8685
556 SHA 0.8685
557 49N 0.8685
558 YQA 0.8683
559 MZM 0.8683
560 UEG 0.8679
561 8ZE 0.8678
562 6GU 0.8677
563 KJ5 0.8676
564 QNA 0.8675
565 4NC 0.8674
566 RH1 0.8674
567 OW4 0.8673
568 TXW 0.8673
569 D1X 0.8672
570 4NO 0.8669
571 CCV 0.8669
572 42A 0.8669
573 SXS 0.8669
574 H42 0.8665
575 PCI 0.8660
576 5GU 0.8659
577 6KT 0.8659
578 3TJ 0.8656
579 9X5 0.8654
580 ADZ 0.8654
581 9UG 0.8653
582 0CU 0.8653
583 1AL 0.8652
584 15E 0.8651
585 K2P 0.8646
586 KLW 0.8645
587 3C1 0.8644
588 ISN 0.8643
589 FBU 0.8642
590 3R6 0.8642
591 4JQ 0.8642
592 QSH 0.8640
593 MYJ 0.8639
594 LT3 0.8638
595 OMD 0.8637
596 HFB 0.8637
597 7W4 0.8635
598 KBB 0.8635
599 3Y7 0.8632
600 28S 0.8631
601 61O 0.8630
602 GOG 0.8627
603 L5V 0.8627
604 B53 0.8626
605 Q88 0.8626
606 8VE 0.8624
607 I7B 0.8624
608 MQN 0.8624
609 JLZ 0.8624
610 96R 0.8623
611 KDV 0.8623
612 HH5 0.8620
613 2HO 0.8619
614 ADK 0.8619
615 3N4 0.8618
616 LSA 0.8618
617 ES0 0.8618
618 9PY 0.8616
619 JXZ 0.8615
620 BBF 0.8613
621 6XI 0.8612
622 INO 0.8612
623 JU2 0.8612
624 JF2 0.8610
625 2GQ 0.8609
626 7B4 0.8608
627 NNO 0.8608
628 P9P 0.8607
629 FHB 0.8607
630 DHB 0.8606
631 ES7 0.8606
632 93K 0.8604
633 H7S 0.8604
634 CHB 0.8603
635 EQT 0.8603
636 5V7 0.8602
637 3C2 0.8600
638 0TU 0.8599
639 DUR 0.8599
640 VM1 0.8598
641 4A3 0.8597
642 IBF 0.8594
643 BCF 0.8593
644 3ID 0.8590
645 3FH 0.8587
646 1Z8 0.8586
647 JF1 0.8585
648 3QV 0.8584
649 KLK 0.8583
650 3NT 0.8583
651 CWM 0.8582
652 EY7 0.8580
653 DMD 0.8580
654 6DP 0.8576
655 FBB 0.8572
656 JBK 0.8572
657 3HM 0.8564
658 0GY 0.8563
659 JB5 0.8560
660 MWP 0.8558
661 DBX 0.8558
662 3MA 0.8554
663 MAJ 0.8551
664 F69 0.8550
665 SYV 0.8549
666 GCV 0.8545
667 4JT 0.8544
668 OVV 0.8542
669 ZZZ 0.8539
670 ET2 0.8537
671 0W1 0.8530
672 5TY 0.8528
673 4YO 0.8527
674 I7A 0.8525
675 3HB 0.8520
676 K2T 0.8519
677 NCT 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fh7.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fh7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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