Receptor
PDB id Resolution Class Description Source Keywords
5HRV 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH 1-ETHYLISOCHROMENO[3,4-C]PYRAZOL-5(2H)-ONE) COMPOUND HOMO SAPIENS BRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN R
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
64C A:801;
 Valid;
 none;
 submit data
214.22 C12 H10 N2 O2 CCc1c...
EDO A:802;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
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: 64C; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 64C 1 1
2 64E 0.722222 0.957447
3 64F 0.684211 0.918367
4 6BL 0.553571 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: 64C; Similar ligands found: 439
No: Ligand Similarity coefficient
1 X8D 0.9657
2 28N 0.9531
3 LDR 0.9481
4 R6T 0.9480
5 9AP 0.9469
6 774 0.9437
7 30G 0.9432
8 1QP 0.9430
9 EYA 0.9407
10 EYM 0.9400
11 C9E 0.9384
12 2LY 0.9344
13 4VS 0.9328
14 7FF 0.9305
15 XM5 0.9288
16 0XT 0.9284
17 8XQ 0.9269
18 FLV 0.9264
19 226 0.9264
20 C2Y 0.9253
21 3N4 0.9250
22 5VJ 0.9250
23 TOF 0.9227
24 7I2 0.9226
25 4KL 0.9221
26 4AN 0.9220
27 HNQ 0.9215
28 5WY 0.9214
29 E7R 0.9213
30 3J8 0.9201
31 92P 0.9201
32 UFO 0.9201
33 PEY 0.9200
34 582 0.9191
35 7B3 0.9185
36 2FQ 0.9161
37 NTZ 0.9157
38 MT8 0.9144
39 I6G 0.9142
40 4ME 0.9131
41 7ZE 0.9127
42 MUA 0.9121
43 DNC 0.9118
44 GCW 0.9113
45 BPU 0.9113
46 6X9 0.9106
47 UAN 0.9104
48 JR2 0.9101
49 QPR 0.9099
50 F2W 0.9093
51 B60 0.9082
52 DPZ 0.9074
53 ZME 0.9074
54 FBG 0.9073
55 TIY 0.9068
56 5V7 0.9066
57 M6Z 0.9065
58 CCV 0.9061
59 G12 0.9055
60 BDP 0.9054
61 RXA 0.9054
62 IBM 0.9052
63 MYI 0.9050
64 537 0.9049
65 Z5P 0.9046
66 DNA 0.9046
67 SYA 0.9044
68 SRO 0.9044
69 ZYR 0.9042
70 MAQ 0.9038
71 2ZQ 0.9033
72 TQU 0.9025
73 Q7A 0.9022
74 1X7 0.9021
75 JTA 0.9016
76 DBF 0.9015
77 GNV 0.9013
78 9FE 0.9011
79 II4 0.9010
80 QNA 0.9010
81 JY4 0.9007
82 ONZ 0.9004
83 NID 0.9000
84 DNF 0.8999
85 18N 0.8995
86 5NS 0.8991
87 2JK 0.8990
88 H5B 0.8987
89 1KP 0.8983
90 FXH 0.8983
91 Q6T 0.8979
92 KYA 0.8978
93 CFF 0.8977
94 N8Y 0.8976
95 T28 0.8975
96 QX4 0.8975
97 ONR 0.8972
98 37T 0.8970
99 2D3 0.8966
100 X11 0.8966
101 BA5 0.8966
102 9KT 0.8964
103 PDC 0.8963
104 4MU 0.8963
105 HA5 0.8962
106 5VL 0.8961
107 W8G 0.8959
108 LI6 0.8957
109 39O 0.8956
110 NQ 0.8951
111 9MG 0.8950
112 2AK 0.8949
113 AJV 0.8948
114 BK9 0.8947
115 DRG 0.8942
116 VYM 0.8941
117 INE 0.8940
118 CB1 0.8939
119 RZH 0.8938
120 HLD 0.8937
121 55D 0.8936
122 HHR 0.8936
123 VK3 0.8935
124 APZ 0.8934
125 NCV 0.8934
126 8VE 0.8932
127 8G6 0.8931
128 JP2 0.8929
129 EGR 0.8929
130 MHK 0.8928
131 HWH 0.8928
132 PH2 0.8925
133 CKA 0.8923
134 ASE 0.8923
135 0FO 0.8923
136 VXX 0.8923
137 AKH 0.8918
138 0GZ 0.8918
139 MT5 0.8918
140 DK1 0.8915
141 Q77 0.8913
142 M5H 0.8912
143 F12 0.8911
144 0F9 0.8910
145 MVN 0.8908
146 PYQ 0.8904
147 5PX 0.8901
148 2J9 0.8900
149 8W9 0.8900
150 K68 0.8895
151 9UL 0.8893
152 TNF 0.8893
153 CLZ 0.8890
154 B21 0.8887
155 6ME 0.8886
156 GCB 0.8881
157 28S 0.8881
158 ROI 0.8877
159 MNX 0.8877
160 0N7 0.8876
161 UNC 0.8876
162 MXX 0.8875
163 3IT 0.8874
164 ZVO 0.8873
165 HKD 0.8873
166 KIF 0.8872
167 0FK 0.8872
168 NVU 0.8871
169 EVA 0.8870
170 AY4 0.8870
171 M2K 0.8869
172 XHP 0.8866
173 B62 0.8866
174 GHM 0.8865
175 44V 0.8865
176 HQD 0.8864
177 TRP 0.8861
178 KFH 0.8860
179 1X8 0.8860
180 8HC 0.8860
181 LZ2 0.8859
182 7CT 0.8859
183 V1T 0.8859
184 8GK 0.8858
185 AA 0.8858
186 BEA 0.8858
187 XQK 0.8856
188 42C 0.8856
189 AJY 0.8855
190 EY7 0.8855
191 M1H 0.8852
192 MVL 0.8847
193 MUR 0.8847
194 ETV 0.8847
195 OTW 0.8845
196 209 0.8845
197 RD4 0.8844
198 GNJ 0.8842
199 ICO 0.8842
200 NDM 0.8841
201 4XY 0.8840
202 D07 0.8839
203 3Z8 0.8839
204 JYB 0.8837
205 H33 0.8837
206 DBJ 0.8836
207 XFE 0.8834
208 5WU 0.8834
209 67X 0.8830
210 AZ9 0.8829
211 DX3 0.8829
212 TNL 0.8825
213 7ZC 0.8823
214 CK2 0.8823
215 FOT 0.8822
216 2SX 0.8822
217 JG8 0.8819
218 7NI 0.8819
219 5OF 0.8818
220 DPT 0.8818
221 CKU 0.8817
222 96U 0.8816
223 7M6 0.8816
224 SYR 0.8814
225 M0Q 0.8813
226 X0W 0.8813
227 THA 0.8813
228 PRF 0.8812
229 THM 0.8812
230 BGC 0.8812
231 CWS 0.8810
232 KUF 0.8807
233 KJY 0.8806
234 7VS 0.8806
235 8MO 0.8804
236 EA1 0.8804
237 C2U 0.8804
238 44W 0.8803
239 GCU 0.8803
240 54X 0.8802
241 DQU 0.8802
242 HHS 0.8801
243 H7Y 0.8800
244 5WX 0.8799
245 878 0.8795
246 7MX 0.8794
247 2K8 0.8793
248 1U6 0.8792
249 HLZ 0.8791
250 IPT 0.8791
251 GNM 0.8791
252 5NE 0.8790
253 12B 0.8789
254 AIN 0.8788
255 NAG 0.8787
256 0P6 0.8787
257 FE DB1 0.8785
258 QMS 0.8784
259 E35 0.8784
260 TWO 0.8780
261 B56 0.8778
262 4TU 0.8777
263 PHH 0.8777
264 K3Q 0.8776
265 5RN 0.8776
266 Q24 0.8775
267 1A7 0.8773
268 GIM 0.8772
269 8WZ 0.8772
270 7WR 0.8772
271 06B 0.8770
272 JKZ 0.8765
273 CH9 0.8764
274 8CM 0.8764
275 PD2 0.8763
276 4NO 0.8760
277 G3F 0.8760
278 L7T 0.8755
279 4HC 0.8755
280 OA3 0.8753
281 IJZ 0.8751
282 ANF 0.8747
283 8S0 0.8747
284 Z73 0.8745
285 JUO 0.8745
286 AC2 0.8744
287 Q71 0.8743
288 PX7 0.8742
289 JUG 0.8741
290 12Q 0.8741
291 M0W 0.8739
292 8DA 0.8739
293 GCS 0.8739
294 680 0.8737
295 MB1 0.8737
296 OTD 0.8737
297 K6X 0.8736
298 372 0.8735
299 O2A 0.8734
300 GLC 0.8734
301 GOX 0.8732
302 M1Q 0.8731
303 KGK 0.8730
304 VNL 0.8729
305 KDO 0.8728
306 E1K 0.8724
307 GV9 0.8724
308 FDR 0.8723
309 1HN 0.8723
310 KT7 0.8723
311 NLA 0.8722
312 AO6 0.8722
313 K44 0.8721
314 RH1 0.8720
315 6VD 0.8719
316 IOS 0.8718
317 6R8 0.8718
318 AJ2 0.8714
319 TEP 0.8713
320 AQO 0.8713
321 9FL 0.8713
322 BZJ 0.8713
323 5QX 0.8712
324 JU2 0.8711
325 6QF 0.8709
326 3MG 0.8709
327 I7B 0.8707
328 TTL 0.8705
329 2O6 0.8705
330 5RO 0.8705
331 UQ 0.8704
332 AZ8 0.8703
333 DTR 0.8702
334 3TJ 0.8701
335 3C1 0.8700
336 1YE 0.8700
337 DHQ 0.8696
338 TXQ 0.8695
339 GAL 0.8695
340 GTR 0.8694
341 JAK 0.8694
342 ESI 0.8692
343 3Y7 0.8690
344 PJW 0.8690
345 RB2 0.8689
346 HJP 0.8688
347 TTY 0.8684
348 4Z4 0.8681
349 H7S 0.8677
350 M6N 0.8677
351 CTS 0.8677
352 G1O 0.8677
353 AEZ 0.8676
354 4A5 0.8675
355 HQT 0.8673
356 1IT 0.8673
357 GJP 0.8673
358 M5K 0.8672
359 20J 0.8672
360 PQK 0.8671
361 495 0.8670
362 7ME 0.8670
363 GDE 0.8667
364 MNY 0.8665
365 URC 0.8663
366 9CA 0.8662
367 WUB 0.8655
368 EOL 0.8649
369 EJZ 0.8649
370 DX1 0.8648
371 ANC 0.8647
372 DW5 0.8647
373 I7C 0.8646
374 15N 0.8646
375 0JD 0.8645
376 JXW 0.8645
377 SKA 0.8644
378 MEW 0.8644
379 PE0 0.8643
380 LGC 0.8642
381 HZQ 0.8641
382 YSO 0.8641
383 692 0.8640
384 PXL 0.8640
385 H70 0.8640
386 GO1 0.8639
387 344 0.8639
388 UXH 0.8638
389 97T 0.8638
390 KJH 0.8637
391 15E 0.8637
392 DIN 0.8635
393 J9Q 0.8631
394 5MD 0.8629
395 6E8 0.8629
396 0W8 0.8626
397 APS 0.8625
398 SG2 0.8621
399 ALR 0.8619
400 MRW 0.8618
401 B0K 0.8618
402 4RU 0.8614
403 JXN 0.8613
404 DUR 0.8612
405 P9I 0.8612
406 MT0 0.8611
407 8WT 0.8608
408 DIU 0.8608
409 K22 0.8606
410 32X 0.8604
411 A7W 0.8603
412 BIO 0.8602
413 GOE 0.8600
414 GNY 0.8597
415 G1P 0.8596
416 BNT 0.8594
417 SOR 0.8592
418 GRI 0.8590
419 BIK 0.8588
420 KY3 0.8586
421 7W1 0.8584
422 TT4 0.8584
423 EVO 0.8580
424 KJU 0.8579
425 DRL 0.8576
426 5MK 0.8571
427 2HQ 0.8562
428 5TY 0.8561
429 K37 0.8558
430 N0Z 0.8558
431 3NY 0.8555
432 BPY 0.8550
433 DHK 0.8548
434 K32 0.8544
435 86J 0.8543
436 E1T 0.8538
437 XAZ 0.8537
438 4B0 0.8535
439 GO0 0.8531
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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