Receptor
PDB id Resolution Class Description Source Keywords
5IID 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN POLYBROM COMPLEX WITH 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4H-CHROMEN-4 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
6BK B:801;
A:801;
 Valid;
Valid;
 none;
none;
 submit data
270.237 C15 H10 O5 c1cc(...
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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: 6BK; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6BK 1 1
2 LU2 0.583333 0.967742
3 7LU 0.564516 0.882353
4 6B5 0.546875 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: 6BK; Similar ligands found: 645
No: Ligand Similarity coefficient
1 RGK 0.9781
2 NKI 0.9735
3 QUE 0.9695
4 DFL 0.9650
5 WLH 0.9648
6 NAR 0.9646
7 AV6 0.9626
8 20D 0.9624
9 AGI 0.9619
10 97K 0.9612
11 E9L 0.9586
12 1V8 0.9580
13 CDJ 0.9566
14 08C 0.9565
15 H2W 0.9558
16 O9Q 0.9553
17 6JP 0.9548
18 1V1 0.9547
19 WG8 0.9547
20 O9Z 0.9541
21 DH2 0.9534
22 J8D 0.9533
23 O9T 0.9528
24 5WW 0.9527
25 A63 0.9522
26 3F4 0.9513
27 W8L 0.9512
28 SZ5 0.9507
29 A73 0.9505
30 M3W 0.9504
31 57D 0.9501
32 338 0.9496
33 27F 0.9488
34 KMP 0.9481
35 25F 0.9479
36 CWE 0.9477
37 1Q4 0.9469
38 7FZ 0.9464
39 3WL 0.9463
40 H32 0.9454
41 VT3 0.9453
42 MYC 0.9447
43 6JM 0.9446
44 8M5 0.9445
45 IDZ 0.9435
46 3JC 0.9434
47 G2V 0.9430
48 BUX 0.9422
49 F40 0.9421
50 LI4 0.9416
51 FSE 0.9413
52 041 0.9405
53 1UZ 0.9404
54 MHB 0.9401
55 UAY 0.9396
56 2QU 0.9391
57 3WK 0.9359
58 7G2 0.9359
59 L2K 0.9357
60 XYP XYP 0.9353
61 1UR 0.9353
62 DFV 0.9350
63 AJ6 0.9348
64 MR4 0.9346
65 47X 0.9341
66 2QV 0.9341
67 IRH 0.9339
68 C4E 0.9339
69 9CE 0.9332
70 1V4 0.9330
71 IDD 0.9328
72 3WN 0.9326
73 OUA 0.9326
74 3WO 0.9326
75 91F 0.9323
76 OUG 0.9320
77 LI7 0.9319
78 SAK 0.9319
79 HWB 0.9317
80 5NN 0.9316
81 7L4 0.9314
82 XYS XYS 0.9307
83 P2L 0.9307
84 6QT 0.9301
85 DQH 0.9300
86 NU3 0.9296
87 1V3 0.9296
88 196 0.9292
89 7EH 0.9291
90 OSY 0.9288
91 1V0 0.9284
92 T5J 0.9282
93 1UT 0.9276
94 4YE 0.9271
95 6TJ 0.9271
96 IMK 0.9270
97 GEN 0.9253
98 6H2 0.9247
99 B4L 0.9244
100 6DQ 0.9242
101 KXN 0.9241
102 P4L 0.9236
103 XYS XYP 0.9234
104 3GX 0.9234
105 TH1 0.9231
106 AJ4 0.9230
107 4ZF 0.9227
108 68C 0.9220
109 AX1 0.9220
110 FL8 0.9220
111 A64 0.9218
112 AVX 0.9217
113 CX6 0.9214
114 IIH 0.9211
115 3D8 0.9203
116 1HP 0.9202
117 801 0.9199
118 MYU 0.9199
119 CR4 0.9197
120 38E 0.9195
121 F36 0.9193
122 397 0.9191
123 BJ4 0.9186
124 9JT 0.9181
125 NYJ 0.9179
126 SGW 0.9178
127 O53 0.9174
128 ZTW 0.9172
129 7G0 0.9170
130 D64 0.9167
131 29F 0.9167
132 1EL 0.9165
133 120 0.9157
134 LUM 0.9157
135 MR5 0.9154
136 1R5 0.9153
137 C0V 0.9151
138 5ER 0.9151
139 ZRL 0.9147
140 18E 0.9147
141 4CN 0.9145
142 DDC 0.9144
143 P4T 0.9143
144 XIL 0.9142
145 XDL XYP 0.9142
146 XYP XDN 0.9141
147 XDN XYP 0.9141
148 LR2 0.9141
149 U13 0.9141
150 H75 0.9139
151 4L2 0.9139
152 5E1 0.9137
153 NW1 0.9135
154 6XC 0.9135
155 ZRK 0.9128
156 AP6 0.9128
157 802 0.9127
158 EES 0.9124
159 EMU 0.9122
160 0NJ 0.9122
161 MRI 0.9122
162 X8I 0.9116
163 PIQ 0.9115
164 U14 0.9112
165 2ZI 0.9112
166 CZ0 0.9105
167 L3L 0.9104
168 124 0.9101
169 HUL 0.9097
170 1FL 0.9095
171 CMG 0.9093
172 J8G 0.9091
173 LIG 0.9091
174 245 0.9091
175 8E3 0.9085
176 334 0.9085
177 BMZ 0.9084
178 6JO 0.9083
179 YE7 0.9080
180 0SY 0.9077
181 5ZM 0.9067
182 5XL 0.9066
183 Q0K 0.9064
184 BZC 0.9062
185 WST 0.9061
186 697 0.9061
187 0DF 0.9058
188 272 0.9058
189 EST 0.9057
190 DMB 0.9053
191 Q92 0.9053
192 ARJ 0.9052
193 BRY 0.9049
194 4YF 0.9049
195 UN9 0.9048
196 SDN 0.9045
197 QS4 0.9044
198 8EC 0.9043
199 IY5 0.9040
200 JNW 0.9038
201 FYR 0.9037
202 F18 0.9036
203 X2M 0.9034
204 1DR 0.9034
205 GN5 0.9032
206 53X 0.9029
207 SQM 0.9025
208 CC6 0.9021
209 2P3 0.9021
210 5E2 0.9021
211 U12 0.9020
212 M16 0.9019
213 2GQ 0.9019
214 205 0.9019
215 833 0.9018
216 H0V 0.9017
217 WDW 0.9013
218 T21 0.9012
219 KTV 0.9012
220 HFT 0.9012
221 NOC 0.9009
222 15Q 0.9008
223 MRE 0.9007
224 907 0.9007
225 KTM 0.9003
226 DXK 0.9003
227 NRA 0.9002
228 BHM 0.9000
229 ZAR 0.9000
230 ECS 0.9000
231 EQU 0.8999
232 ESR 0.8999
233 0OK 0.8999
234 DX8 0.8998
235 PJK 0.8997
236 CBE 0.8997
237 FNT 0.8994
238 5OR 0.8994
239 3TI 0.8993
240 UN4 0.8992
241 4GU 0.8992
242 STL 0.8990
243 FY8 0.8990
244 TVC 0.8987
245 8E6 0.8986
246 5YA 0.8985
247 3D1 0.8984
248 5B2 0.8983
249 XAV 0.8983
250 NKH 0.8982
251 NIF 0.8981
252 121 0.8974
253 06R 0.8972
254 CUE 0.8971
255 47V 0.8968
256 W2E 0.8965
257 OAK 0.8965
258 X2L 0.8964
259 5TU 0.8963
260 122 0.8962
261 5S9 0.8961
262 5EZ 0.8960
263 QC1 0.8960
264 5E5 0.8959
265 A9B 0.8959
266 31F 0.8958
267 123 0.8956
268 BGC BGC 0.8956
269 J3Z 0.8955
270 F08 0.8955
271 4FC 0.8955
272 YE6 0.8954
273 4K2 0.8953
274 IW6 0.8953
275 553 0.8952
276 ISX 0.8951
277 NE2 0.8951
278 0HV 0.8949
279 OLU 0.8949
280 Q2S 0.8949
281 6FX 0.8949
282 7ZO 0.8947
283 2J1 0.8945
284 8SK 0.8945
285 A45 0.8945
286 NVS 0.8944
287 II4 0.8944
288 LJ1 0.8942
289 0X2 0.8942
290 5VU 0.8940
291 79X 0.8939
292 4HG 0.8939
293 MR6 0.8938
294 6WL 0.8937
295 6VW 0.8934
296 IKY 0.8934
297 ESL 0.8933
298 40N 0.8929
299 HCC 0.8929
300 XZ1 0.8928
301 797 0.8928
302 DX2 0.8927
303 0UL 0.8926
304 36K 0.8924
305 NAB 0.8923
306 AQN 0.8918
307 JFS 0.8917
308 IW1 0.8917
309 E98 0.8915
310 2JX 0.8910
311 JRO 0.8909
312 GJB 0.8907
313 39R 0.8906
314 PCQ 0.8904
315 22T 0.8904
316 E3U 0.8902
317 E6Q 0.8902
318 KWB 0.8901
319 3WJ 0.8898
320 INI 0.8897
321 2UV 0.8896
322 MXM 0.8895
323 H4B 0.8894
324 XIF XYP 0.8891
325 XYP XIF 0.8891
326 5DN 0.8890
327 AOY 0.8886
328 5P3 0.8885
329 ZEA 0.8883
330 SNJ 0.8883
331 LJ5 0.8881
332 3Q0 0.8878
333 0DJ 0.8877
334 IXM 0.8876
335 JCZ 0.8874
336 HH6 0.8873
337 4AU 0.8871
338 7FC 0.8871
339 BBY 0.8870
340 Q4G 0.8869
341 PNW 0.8867
342 PNJ 0.8867
343 789 0.8866
344 IW2 0.8866
345 5P7 0.8865
346 IQW 0.8861
347 RKY 0.8859
348 AO 0.8859
349 MJW 0.8858
350 ICD 0.8857
351 PIT 0.8857
352 1XS 0.8856
353 S13 0.8855
354 LJ2 0.8854
355 MT6 0.8853
356 I0G 0.8852
357 4NR 0.8852
358 E92 0.8849
359 DZ1 0.8849
360 HRD 0.8848
361 SLX 0.8847
362 WCU 0.8847
363 BBP 0.8847
364 DZ3 0.8846
365 XYP XIM 0.8845
366 S0D 0.8842
367 DX7 0.8842
368 IW4 0.8842
369 IK1 0.8842
370 ESZ 0.8841
371 END 0.8839
372 DNQ 0.8838
373 LMZ 0.8837
374 4P9 0.8837
375 EI1 0.8836
376 5CK 0.8834
377 6ZE 0.8833
378 2L1 0.8833
379 4FF 0.8832
380 D59 0.8832
381 OT4 0.8832
382 135 0.8832
383 ZSP 0.8830
384 5XM 0.8830
385 P34 0.8828
386 3G5 0.8827
387 AHR AHR 0.8826
388 H35 0.8824
389 244 0.8824
390 YEX 0.8824
391 8WB 0.8823
392 BSU 0.8823
393 5V7 0.8822
394 JF8 0.8820
395 A6W 0.8820
396 X8E 0.8820
397 EAT 0.8819
398 AOM 0.8818
399 5DE 0.8814
400 R4E 0.8814
401 SIJ 0.8813
402 U4J 0.8812
403 5CJ 0.8812
404 ESM 0.8812
405 A05 0.8811
406 1YL 0.8811
407 5AD 0.8809
408 QUG 0.8809
409 BXS 0.8807
410 NXY 0.8806
411 WA2 0.8806
412 L5D 0.8806
413 OSJ 0.8800
414 136 0.8800
415 FZB 0.8797
416 A26 0.8796
417 5SD 0.8796
418 ECZ 0.8796
419 BER 0.8795
420 PE2 0.8795
421 6X1 0.8795
422 AOI 0.8794
423 CHQ 0.8792
424 BUN 0.8792
425 J45 0.8792
426 IQQ 0.8791
427 SJR 0.8790
428 4G2 0.8789
429 35K 0.8788
430 2Q0 0.8788
431 RHN 0.8787
432 IW3 0.8786
433 4KN 0.8785
434 AOX 0.8785
435 17M 0.8785
436 ZZ1 GLA 0.8784
437 PNG 0.8784
438 ZJB 0.8784
439 NX1 0.8783
440 23M 0.8782
441 RF2 0.8782
442 QRP 0.8782
443 LFN 0.8781
444 Q7U 0.8780
445 4YC 0.8779
446 J2W 0.8779
447 Z3R 0.8777
448 5M2 0.8777
449 Q5M 0.8776
450 NBZ GLA 0.8776
451 GJW 0.8776
452 TVZ 0.8776
453 2D2 0.8774
454 RSV 0.8773
455 72H 0.8773
456 68B 0.8771
457 BU7 0.8771
458 4DE 0.8771
459 U19 0.8771
460 6P3 0.8771
461 147 0.8771
462 GNG 0.8770
463 3DE 0.8769
464 HWH 0.8769
465 LZ7 0.8769
466 KU1 0.8768
467 XYP XYS 0.8767
468 6WU 0.8767
469 EEY 0.8767
470 9OF 0.8767
471 2WU 0.8767
472 6QX 0.8767
473 2OX 0.8764
474 28A 0.8764
475 83D 0.8762
476 S98 0.8760
477 WA1 0.8760
478 NE1 0.8759
479 7A9 0.8758
480 5WK 0.8758
481 FCW 0.8758
482 26C 0.8757
483 HMO 0.8754
484 M3F 0.8751
485 D4O 0.8751
486 IPJ 0.8750
487 FHV 0.8749
488 LR8 0.8749
489 FBC 0.8746
490 DE7 0.8746
491 FXE 0.8743
492 XEV 0.8742
493 TFX 0.8741
494 NAL 0.8740
495 DEH 0.8738
496 BX4 0.8737
497 21E 0.8737
498 2PW 0.8737
499 TCR 0.8735
500 69W 0.8735
501 92O 0.8734
502 2AN 0.8734
503 2M7 0.8732
504 6EN 0.8732
505 ASD 0.8732
506 DHT 0.8731
507 AUY 0.8729
508 DZ2 0.8728
509 M08 0.8727
510 BG8 0.8725
511 5F1 0.8725
512 LOX XYP 0.8724
513 MHD GAL 0.8720
514 5KN 0.8719
515 BHS 0.8718
516 1UA 0.8716
517 KN1 0.8715
518 OAL 0.8715
519 R18 0.8715
520 BHF 0.8714
521 581 0.8714
522 DTQ 0.8714
523 BVB 0.8713
524 UX0 0.8711
525 5LP 0.8711
526 JKN 0.8711
527 0MB 0.8711
528 F1T 0.8708
529 QME 0.8707
530 ATU 0.8707
531 ITE 0.8702
532 NXB 0.8702
533 TES 0.8700
534 NIY 0.8700
535 A8D 0.8699
536 5WT 0.8698
537 SHG BGC 0.8697
538 57U 0.8694
539 EBB 0.8690
540 5TO 0.8690
541 B21 0.8688
542 ABL 0.8686
543 IQZ 0.8686
544 3RL 0.8685
545 8HH 0.8681
546 LC1 0.8681
547 ZIP 0.8680
548 3SU 0.8678
549 BGC GAL 0.8677
550 FSU 0.8677
551 A9E 0.8676
552 PNX 0.8674
553 HRM 0.8672
554 3UG 0.8672
555 NQK 0.8672
556 GAL BGC 0.8671
557 FLF 0.8670
558 PQM 0.8670
559 CMP 0.8670
560 27M 0.8669
561 RE2 0.8668
562 39Z 0.8668
563 IW5 0.8666
564 AZN 0.8665
565 JSX 0.8664
566 DT7 0.8664
567 NOM 0.8662
568 GCS GCS 0.8658
569 1UW 0.8657
570 S1D 0.8656
571 OSD 0.8655
572 34L 0.8654
573 1AJ 0.8653
574 D25 0.8651
575 51Y 0.8651
576 JVD 0.8647
577 GWD 0.8645
578 OQR 0.8645
579 H2B 0.8644
580 IEE 0.8643
581 BL4 0.8642
582 B2E 0.8641
583 PQS 0.8641
584 9C8 0.8640
585 GJG 0.8639
586 D26 0.8639
587 26A 0.8638
588 6F3 0.8638
589 VBC 0.8637
590 QDR 0.8636
591 K0G 0.8636
592 78Y 0.8631
593 6C8 0.8631
594 NDD 0.8631
595 ESJ 0.8627
596 TQ1 0.8626
597 ELH 0.8625
598 HBI 0.8623
599 ADL 0.8621
600 0FR 0.8621
601 3MI 0.8620
602 XYS AZI XYS 0.8619
603 0K7 0.8617
604 A5H 0.8614
605 1Q1 0.8614
606 4AB 0.8612
607 0NH 0.8611
608 ZHA 0.8610
609 PRL 0.8608
610 6MD 0.8608
611 QR2 0.8607
612 OSG 0.8607
613 KWV 0.8606
614 96Z 0.8604
615 TID 0.8602
616 MQS 0.8601
617 4F8 0.8601
618 BIO 0.8600
619 4B8 0.8597
620 9BF 0.8587
621 AXX 0.8580
622 6J3 0.8580
623 MBE 0.8580
624 52F 0.8578
625 S60 0.8574
626 5Z5 0.8573
627 T98 0.8572
628 GAL PHB 0.8563
629 U55 0.8563
630 GLC GLC 0.8562
631 72D 0.8561
632 STR 0.8561
633 RNP 0.8559
634 609 0.8558
635 2L2 0.8557
636 V2Z 0.8555
637 4AJ 0.8554
638 AON 0.8554
639 IDE 0.8554
640 GF7 0.8552
641 KLV 0.8552
642 3D3 0.8545
643 FQX 0.8540
644 ML1 0.8532
645 62D 0.8522
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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