Receptor
PDB id Resolution Class Description Source Keywords
5X4P 2.06 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COM HOMO SAPIENS TRANSCRIPTION REPRESSOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: DISCOVERY OF A B-CELL LYMPHOMA 6 PROTEIN-PROTEIN IN INHIBITOR BY A BIOPHYSICS-DRIVEN FRAGMENT-BASED APP J. MED. CHEM. V. 60 4358 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7ZO A:801;
Valid;
none;
Kd = 9.3 uM
260.679 C12 H9 Cl N4 O c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X4Q 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COM HOMO SAPIENS TRANSCRIPTION REPRESSOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: DISCOVERY OF A B-CELL LYMPHOMA 6 PROTEIN-PROTEIN IN INHIBITOR BY A BIOPHYSICS-DRIVEN FRAGMENT-BASED APP J. MED. CHEM. V. 60 4358 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
12 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
13 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
14 3LBZ Kd = 138 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
15 6TOG ic50 = 207 uM NQH C10 H10 Cl N3 c1cnc(c(c1....
16 6CQ1 Kd = 219 uM F8J C30 H39 N7 O S CC(C)NC(=O....
17 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
18 6TOH ic50 = 10.5 uM NQK C15 H12 Cl N5 O CN1c2ccc(c....
19 6TOI ic50 = 1.7 uM NQN C18 H18 Cl N5 O2 C[C@H](CCN....
20 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
21 6EW6 Kd > 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
22 6C3L Kd = 44 uM EGP C31 H39 N7 O2 S CN1CCN(CC1....
23 6TOF ic50 = 86 uM NQE C15 H13 N5 O CN1c2ccc(c....
24 6TON ic50 = 0.097 uM NR5 C25 H35 Cl N6 O3 CC1(CN(CC(....
25 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
26 6TOK ic50 = 0.26 uM NQT C22 H26 Cl N7 O2 Cc1cc(n(n1....
27 5N21 Kd = 1.1 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
28 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
29 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
30 6TOO ic50 = 5.4 uM NR8 C18 H18 Cl N5 O2 CC[C@@H](C....
31 5N1Z Kd = 0.0065 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
12 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
13 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
14 3LBZ Kd = 138 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
15 6TOG ic50 = 207 uM NQH C10 H10 Cl N3 c1cnc(c(c1....
16 6CQ1 Kd = 219 uM F8J C30 H39 N7 O S CC(C)NC(=O....
17 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
18 6TOH ic50 = 10.5 uM NQK C15 H12 Cl N5 O CN1c2ccc(c....
19 6TOI ic50 = 1.7 uM NQN C18 H18 Cl N5 O2 C[C@H](CCN....
20 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
21 6EW6 Kd > 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
22 6C3L Kd = 44 uM EGP C31 H39 N7 O2 S CN1CCN(CC1....
23 6TOF ic50 = 86 uM NQE C15 H13 N5 O CN1c2ccc(c....
24 6TON ic50 = 0.097 uM NR5 C25 H35 Cl N6 O3 CC1(CN(CC(....
25 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
26 6TOK ic50 = 0.26 uM NQT C22 H26 Cl N7 O2 Cc1cc(n(n1....
27 5N21 Kd = 1.1 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
28 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
29 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
30 6TOO ic50 = 5.4 uM NR8 C18 H18 Cl N5 O2 CC[C@@H](C....
31 5N1Z Kd = 0.0065 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7ZO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7ZO 1 1
2 TJ3 0.556962 0.775862
3 7Z6 0.52381 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: 7ZO; Similar ligands found: 431
No: Ligand Similarity coefficient
1 WCU 0.9686
2 FT3 0.9447
3 BZM 0.9399
4 NQE 0.9364
5 TCC 0.9363
6 0UL 0.9359
7 JE7 0.9356
8 FT1 0.9346
9 CHV 0.9343
10 PFT 0.9334
11 CX5 0.9310
12 83D 0.9305
13 A18 0.9303
14 NQK 0.9303
15 47X 0.9302
16 DBE 0.9300
17 C4E 0.9275
18 TCT 0.9269
19 272 0.9268
20 GJG 0.9265
21 0OO 0.9249
22 9JH 0.9244
23 2L1 0.9237
24 HH6 0.9233
25 HA6 0.9219
26 20D 0.9207
27 LI4 0.9206
28 BXS 0.9205
29 5R9 0.9198
30 531 0.9195
31 4AU 0.9183
32 1V4 0.9183
33 VIB 0.9176
34 4FC 0.9174
35 PZX 0.9169
36 TVC 0.9156
37 6T5 0.9153
38 7FZ 0.9142
39 WLH 0.9139
40 EMU 0.9128
41 MQR 0.9128
42 FT2 0.9126
43 A73 0.9125
44 IEE 0.9123
45 1V1 0.9113
46 1V3 0.9108
47 7EH 0.9105
48 L2K 0.9105
49 C0V 0.9100
50 TPM 0.9100
51 NAL 0.9100
52 FCW 0.9100
53 5NR 0.9099
54 AJ4 0.9099
55 JF8 0.9098
56 NPZ 0.9093
57 536 0.9087
58 XYP XYP 0.9082
59 B5A 0.9080
60 SVG 0.9079
61 RK4 0.9076
62 NK5 0.9075
63 DX6 0.9074
64 1AJ 0.9073
65 P2L 0.9067
66 6H2 0.9065
67 8OB 0.9064
68 6QT 0.9064
69 J84 0.9063
70 QTD 0.9062
71 4L2 0.9059
72 VJJ 0.9058
73 P93 0.9053
74 5TU 0.9050
75 8OE 0.9049
76 K97 0.9048
77 6DQ 0.9045
78 STL 0.9044
79 2L2 0.9044
80 109 0.9040
81 BXZ 0.9039
82 RE2 0.9038
83 Q2S 0.9036
84 KW7 0.9036
85 MQS 0.9034
86 6C9 0.9033
87 B4L 0.9032
88 A7Q 0.9027
89 LI7 0.9025
90 3SU 0.9024
91 1XS 0.9021
92 C4F 0.9017
93 6C5 0.9016
94 I0D 0.9009
95 0QV 0.9008
96 9RM 0.9004
97 797 0.9002
98 WDW 0.8999
99 5S9 0.8988
100 CBE 0.8988
101 TEF 0.8985
102 7WD 0.8985
103 KHP 0.8985
104 JA3 0.8983
105 9AG 0.8982
106 A9B 0.8982
107 40N 0.8981
108 9JT 0.8981
109 LVP 0.8980
110 IDZ 0.8980
111 GVI 0.8980
112 38E 0.8979
113 833 0.8978
114 D1Y 0.8977
115 ERZ 0.8975
116 J2N 0.8975
117 613 0.8974
118 AD6 0.8972
119 0MB 0.8969
120 A5W 0.8966
121 1Q1 0.8965
122 HV4 0.8964
123 Q92 0.8960
124 2QU 0.8959
125 69K 0.8957
126 LVY 0.8955
127 9CE 0.8955
128 BGK 0.8954
129 NQ7 0.8954
130 47V 0.8953
131 P4T 0.8952
132 0NJ 0.8952
133 ZEZ 0.8951
134 OJD 0.8951
135 SJR 0.8951
136 HDI 0.8950
137 00G 0.8950
138 H35 0.8950
139 ZTW 0.8949
140 6JO 0.8949
141 6BK 0.8947
142 KLS 0.8943
143 EAT 0.8939
144 121 0.8939
145 TYP 0.8937
146 WV7 0.8937
147 CT0 0.8935
148 FBC 0.8933
149 AWE 0.8933
150 EQW 0.8933
151 4Z1 0.8932
152 OLU 0.8932
153 5YA 0.8930
154 JGY 0.8927
155 J3B 0.8925
156 1A5 0.8924
157 9KL 0.8923
158 D5F 0.8922
159 4AF 0.8921
160 97K 0.8920
161 120 0.8920
162 JMM 0.8920
163 MW5 0.8918
164 FHV 0.8915
165 KWV 0.8915
166 ZEA 0.8914
167 XYS XYS 0.8913
168 4KN 0.8910
169 A05 0.8908
170 KUP 0.8906
171 D25 0.8896
172 4YE 0.8895
173 LR2 0.8892
174 LZ4 0.8891
175 5VU 0.8890
176 51Y 0.8890
177 28A 0.8888
178 3IP 0.8888
179 AP6 0.8888
180 U13 0.8888
181 QUG 0.8884
182 JVD 0.8884
183 9ME 0.8882
184 22M 0.8879
185 68B 0.8878
186 NAR 0.8877
187 122 0.8877
188 NFZ 0.8875
189 NXB 0.8874
190 0DJ 0.8874
191 147 0.8872
192 FNT 0.8872
193 E9P 0.8871
194 848 0.8869
195 FT6 0.8869
196 6DE 0.8868
197 1V8 0.8866
198 KTV 0.8863
199 BVS 0.8863
200 BNY 0.8863
201 4Z9 0.8863
202 Q9P 0.8862
203 QRP 0.8862
204 LOX XYP 0.8862
205 124 0.8862
206 8UY 0.8860
207 53X 0.8859
208 5WK 0.8854
209 5C1 0.8852
210 MI2 0.8852
211 BMC 0.8851
212 5M2 0.8851
213 SOJ 0.8851
214 11X 0.8850
215 GJB 0.8850
216 AOY 0.8850
217 NKI 0.8848
218 GAL PHB 0.8847
219 3DE 0.8847
220 QTJ 0.8845
221 1SF 0.8845
222 FLF 0.8845
223 AT2 0.8845
224 A63 0.8844
225 7N8 0.8842
226 80R 0.8839
227 0ON 0.8837
228 G8V 0.8837
229 XYS AZI XYS 0.8835
230 QME 0.8835
231 PNJ 0.8835
232 22F 0.8834
233 4P9 0.8834
234 4CN 0.8833
235 AZY 0.8833
236 9VQ 0.8832
237 JFZ 0.8829
238 4K2 0.8829
239 T5J 0.8829
240 DE7 0.8829
241 JCZ 0.8827
242 YE6 0.8826
243 SCE 0.8825
244 ZW2 0.8824
245 5R8 0.8818
246 0X2 0.8816
247 D4O 0.8816
248 W23 0.8816
249 IXG 0.8815
250 LJ5 0.8814
251 1UZ 0.8812
252 QTK 0.8810
253 UAY 0.8809
254 2M7 0.8808
255 6MD 0.8808
256 CR4 0.8807
257 3CA 0.8806
258 0QA 0.8805
259 2JX 0.8802
260 S0B 0.8800
261 MRE 0.8799
262 NEO 0.8799
263 ESJ 0.8796
264 A0R 0.8795
265 7G0 0.8795
266 A6Z 0.8795
267 F91 0.8793
268 S8P 0.8792
269 HPK 0.8792
270 6JM 0.8791
271 HMZ 0.8791
272 AYS 0.8790
273 NFL 0.8790
274 6SX 0.8790
275 U55 0.8789
276 0OM 0.8789
277 XYP XDN 0.8787
278 XYS XYP 0.8785
279 NPS 0.8785
280 AX5 0.8784
281 BMZ 0.8783
282 ZRL 0.8780
283 JNW 0.8780
284 G2V 0.8780
285 8M5 0.8780
286 3AK 0.8779
287 4YF 0.8778
288 QC1 0.8777
289 4Z0 0.8775
290 0K7 0.8773
291 A11 0.8772
292 5TT 0.8770
293 1CE 0.8769
294 CMP 0.8768
295 6BC 0.8767
296 W1G 0.8767
297 92O 0.8765
298 7QY 0.8765
299 WA2 0.8764
300 PV4 0.8763
301 BBY 0.8763
302 D4X 0.8762
303 XDL XYP 0.8760
304 FHI 0.8760
305 DBS 0.8759
306 XDN XYP 0.8758
307 T21 0.8756
308 IPJ 0.8752
309 VXP 0.8749
310 6FX 0.8747
311 9MK 0.8746
312 5ER 0.8745
313 A9E 0.8744
314 EUH 0.8741
315 1Q4 0.8739
316 DS8 0.8731
317 YX0 0.8729
318 TH1 0.8729
319 TQ4 0.8725
320 FY8 0.8725
321 NVS 0.8724
322 PNW 0.8721
323 2P3 0.8719
324 H75 0.8718
325 ZRK 0.8718
326 PNG 0.8715
327 KS5 0.8715
328 MBE 0.8712
329 CMG 0.8711
330 2OX 0.8711
331 68C 0.8710
332 4GU 0.8709
333 A51 0.8706
334 DMB 0.8700
335 4BX 0.8699
336 KU1 0.8697
337 JCQ 0.8696
338 UKW 0.8696
339 88X 0.8695
340 1Q2 0.8695
341 MHB 0.8693
342 BRY 0.8693
343 JOT 0.8692
344 XIL 0.8689
345 NIY 0.8689
346 M4N 0.8688
347 22T 0.8686
348 8EU 0.8685
349 14N 0.8685
350 OUA 0.8684
351 JTK 0.8684
352 DZ2 0.8680
353 54E 0.8679
354 RKY 0.8678
355 PNA 0.8677
356 7DE 0.8677
357 4ZW 0.8677
358 Y27 0.8676
359 3WK 0.8673
360 IMK 0.8673
361 PTR 0.8670
362 3QI 0.8670
363 IXM 0.8666
364 35K 0.8665
365 5BX 0.8664
366 907 0.8662
367 HGK 0.8656
368 856 0.8656
369 I2E 0.8651
370 PUE 0.8651
371 6EO 0.8650
372 HO6 0.8650
373 334 0.8648
374 30A 0.8644
375 5CQ 0.8642
376 FM1 0.8642
377 1V0 0.8640
378 E92 0.8639
379 802 0.8638
380 L02 0.8638
381 M77 0.8637
382 5DE 0.8637
383 ZUF 0.8633
384 5CK 0.8632
385 Q9T 0.8631
386 4ZF 0.8630
387 AX8 0.8630
388 SWX 0.8630
389 D1L 0.8629
390 1UR 0.8628
391 N9M 0.8628
392 RGZ 0.8627
393 1UT 0.8626
394 1KN 0.8625
395 E98 0.8624
396 GNW 0.8624
397 P2C 0.8619
398 ZIP 0.8618
399 SNV 0.8614
400 41L 0.8609
401 BC3 0.8607
402 HCC 0.8607
403 C82 0.8605
404 7G1 0.8600
405 C0E 0.8599
406 TKT 0.8598
407 16Z 0.8593
408 7CH 0.8591
409 4WF 0.8591
410 T98 0.8580
411 LIT 0.8578
412 NOC 0.8578
413 ARJ 0.8578
414 0OP 0.8577
415 TFQ 0.8577
416 HXY 0.8577
417 L15 0.8576
418 5WW 0.8568
419 T1N 0.8568
420 AUY 0.8565
421 PMM 0.8564
422 581 0.8560
423 CJZ 0.8553
424 6EN 0.8552
425 CT7 0.8549
426 738 0.8539
427 SP1 0.8535
428 J45 0.8533
429 STV 0.8531
430 OAK 0.8527
431 RKN 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X4Q; Ligand: 7Z6; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5x4q.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 9.27835
2 1NU4 MLA 9.27835
3 1NU4 MLA 9.27835
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