Receptor
PDB id Resolution Class Description Source Keywords
5N1X 1.72 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYR PYRIMIDINE LIGAND HOMO SAPIENS KINASE TRANSFERASE
Ref.: DISCOVERY OF PYRAZOLO[1,5-A]PYRIMIDINE B-CELL LYMPH (BCL6) BINDERS AND OPTIMIZATION TO HIGH AFFINITY MA INHIBITORS. J. MED. CHEM. V. 60 4386 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8HH B:201;
B:202;
D:201;
C:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 689 uM
239.276 C13 H13 N5 CCNc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N1X 1.72 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYR PYRIMIDINE LIGAND HOMO SAPIENS KINASE TRANSFERASE
Ref.: DISCOVERY OF PYRAZOLO[1,5-A]PYRIMIDINE B-CELL LYMPH (BCL6) BINDERS AND OPTIMIZATION TO HIGH AFFINITY MA INHIBITORS. J. MED. CHEM. V. 60 4386 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8HH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8HH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8HH; Similar ligands found: 344
No: Ligand Similarity coefficient
1 CFK 0.9472
2 57D 0.9456
3 IK1 0.9421
4 P9I 0.9385
5 9KQ 0.9368
6 IRG 0.9365
7 F40 0.9316
8 3JC 0.9315
9 5E1 0.9308
10 7L4 0.9297
11 36I 0.9276
12 DXK 0.9276
13 553 0.9263
14 L3L 0.9242
15 5DN 0.9226
16 AGI 0.9220
17 ZRL 0.9220
18 AJD 0.9217
19 7NU 0.9202
20 AVX 0.9197
21 V2Z 0.9193
22 4F8 0.9187
23 8G6 0.9166
24 6TJ 0.9154
25 NKI 0.9142
26 07U 0.9141
27 5P3 0.9141
28 6PB 0.9136
29 RGK 0.9135
30 9CE 0.9134
31 2GQ 0.9132
32 25O 0.9130
33 1AV 0.9129
34 BBY 0.9125
35 BQ5 0.9120
36 1V1 0.9111
37 DNQ 0.9103
38 20D 0.9102
39 DFL 0.9098
40 697 0.9097
41 P4L 0.9096
42 JF8 0.9095
43 2LX 0.9094
44 ABJ 0.9082
45 5NN 0.9081
46 A73 0.9080
47 5E2 0.9071
48 WUB 0.9044
49 WLH 0.9041
50 2D2 0.9036
51 1V3 0.9033
52 SZ5 0.9030
53 78Y 0.9026
54 Q17 0.9024
55 3GX 0.9024
56 SXX 0.9023
57 25F 0.9019
58 7ZL 0.9018
59 AO6 0.9018
60 ZRK 0.9016
61 3C3 0.9016
62 LU2 0.9015
63 MBP 0.9013
64 K75 0.9011
65 HKK 0.9011
66 DFV 0.9010
67 0SY 0.9010
68 3F4 0.9009
69 96R 0.9006
70 9F8 0.9000
71 HMD 0.8998
72 LJ3 0.8994
73 3D8 0.8984
74 1V4 0.8979
75 BU7 0.8977
76 ZO0 0.8971
77 56N 0.8953
78 B21 0.8952
79 4FF 0.8950
80 IDD 0.8949
81 DDC 0.8948
82 KMP 0.8948
83 2GE 0.8946
84 AH3 0.8938
85 JT2 0.8932
86 EVO 0.8931
87 GT1 0.8930
88 BGU 0.8925
89 B4L 0.8925
90 CC6 0.8923
91 6DQ 0.8922
92 MUK 0.8919
93 5KN 0.8919
94 FSZ 0.8918
95 B2T 0.8917
96 LUM 0.8916
97 3Y7 0.8915
98 CNI 0.8915
99 B4O 0.8914
100 53X 0.8912
101 S60 0.8909
102 O82 0.8907
103 ALH 0.8905
104 LR2 0.8901
105 W8L 0.8901
106 BZE 0.8899
107 CDJ 0.8898
108 LF5 0.8898
109 6NZ 0.8897
110 509 0.8895
111 6J3 0.8893
112 U19 0.8891
113 TR4 0.8890
114 MXD 0.8890
115 M3W 0.8890
116 E9L 0.8890
117 M3E 0.8889
118 ANC 0.8889
119 VKE 0.8889
120 SAK 0.8885
121 H2W 0.8884
122 VT3 0.8883
123 TQ1 0.8879
124 5I5 0.8879
125 OX2 0.8878
126 8M5 0.8878
127 NU3 0.8876
128 1X8 0.8875
129 5E5 0.8875
130 5E4 0.8872
131 XEZ 0.8870
132 SGW 0.8869
133 9JT 0.8868
134 JRO 0.8865
135 4GU 0.8862
136 90J 0.8857
137 GAT 0.8856
138 MUR 0.8854
139 ZSP 0.8854
140 MHB 0.8852
141 2GD 0.8847
142 ZO9 0.8845
143 TLF 0.8843
144 78P 0.8841
145 HM5 0.8839
146 0H5 0.8839
147 PBG 0.8836
148 244 0.8835
149 IA2 0.8834
150 1FL 0.8829
151 A04 0.8827
152 8WZ 0.8827
153 MR6 0.8825
154 6QF 0.8823
155 28A 0.8816
156 C4E 0.8812
157 FER 0.8812
158 B23 0.8808
159 6QT 0.8807
160 CR1 0.8807
161 3WL 0.8807
162 5WT 0.8805
163 CQU 0.8805
164 BJ4 0.8805
165 S98 0.8803
166 HO4 0.8801
167 NRA 0.8800
168 LL1 0.8799
169 692 0.8792
170 K8W 0.8792
171 JCZ 0.8791
172 2WU 0.8788
173 KWB 0.8786
174 CMG 0.8786
175 F2W 0.8785
176 S1D 0.8784
177 GJK 0.8781
178 S0K 0.8778
179 LI4 0.8778
180 ROL 0.8777
181 5F8 0.8777
182 6JJ 0.8775
183 ID8 0.8773
184 NPL 0.8772
185 NTF 0.8768
186 H32 0.8767
187 08C 0.8765
188 A63 0.8763
189 4GP 0.8762
190 H4B 0.8762
191 FF2 0.8759
192 SNY 0.8759
193 4G2 0.8756
194 0UL 0.8753
195 196 0.8750
196 H35 0.8749
197 JR2 0.8741
198 CX6 0.8740
199 2J1 0.8737
200 MFR 0.8734
201 4UB 0.8731
202 AUY 0.8728
203 344 0.8727
204 363 0.8727
205 UN4 0.8726
206 5B2 0.8724
207 NFK 0.8724
208 57Q 0.8723
209 X48 0.8722
210 4R0 0.8722
211 P1T 0.8721
212 FYJ 0.8716
213 AVA 0.8715
214 982 0.8715
215 IDZ 0.8713
216 LJW 0.8713
217 U13 0.8713
218 F18 0.8712
219 PD6 0.8711
220 FYR 0.8710
221 96U 0.8710
222 MNX 0.8710
223 NW1 0.8709
224 ZAR 0.8708
225 GG5 0.8707
226 5F3 0.8706
227 HRD 0.8705
228 A5H 0.8705
229 PIQ 0.8705
230 27F 0.8704
231 91F 0.8704
232 5FL 0.8703
233 7D0 0.8700
234 QC1 0.8698
235 X11 0.8696
236 IKY 0.8696
237 JTA 0.8696
238 4QX 0.8694
239 6XC 0.8693
240 1UZ 0.8691
241 HA6 0.8690
242 YEX 0.8689
243 SGV 0.8689
244 6VY 0.8688
245 LCS 0.8685
246 MR4 0.8684
247 6BD 0.8683
248 VBC 0.8682
249 PLP 0.8681
250 6BK 0.8681
251 N7I 0.8681
252 ITE 0.8680
253 GNV 0.8679
254 2NJ 0.8676
255 F5C 0.8674
256 9GP 0.8673
257 NE2 0.8671
258 833 0.8671
259 BHF 0.8670
260 QR2 0.8669
261 AZC 0.8669
262 4AU 0.8667
263 NIF 0.8667
264 KLV 0.8667
265 TH1 0.8665
266 YE7 0.8662
267 ETS 0.8662
268 6ZW 0.8661
269 JSX 0.8661
270 A6W 0.8660
271 II4 0.8660
272 VAR 0.8654
273 9XZ 0.8653
274 362 0.8652
275 ELH 0.8651
276 EDZ 0.8651
277 RUG 0.8651
278 8NX 0.8649
279 PLG 0.8647
280 SQM 0.8646
281 2QU 0.8645
282 GDK 0.8643
283 X0W 0.8642
284 O9Q 0.8633
285 XCG 0.8631
286 JP2 0.8630
287 47V 0.8629
288 IZA 0.8628
289 OAI 0.8627
290 PLI 0.8625
291 6ZG 0.8625
292 38E 0.8625
293 CL9 0.8625
294 3WK 0.8624
295 47N 0.8623
296 1V8 0.8621
297 AH6 0.8620
298 7I2 0.8620
299 AH9 0.8619
300 AY4 0.8616
301 1TM 0.8613
302 5V7 0.8610
303 IMK 0.8608
304 Q0K 0.8608
305 ESI 0.8607
306 H70 0.8607
307 G6P 0.8601
308 0DF 0.8599
309 UI2 0.8598
310 KF5 0.8596
311 5TZ 0.8591
312 HH6 0.8588
313 1Q4 0.8586
314 TMG 0.8584
315 BUX 0.8584
316 5WM 0.8582
317 UAY 0.8581
318 JY4 0.8581
319 JNW 0.8580
320 GLY PLP 0.8579
321 BZC 0.8576
322 2AN 0.8576
323 GNG 0.8575
324 BIK 0.8574
325 CZ0 0.8573
326 VM1 0.8570
327 34L 0.8565
328 BPY 0.8564
329 5F5 0.8559
330 CHQ 0.8558
331 W29 0.8558
332 SU9 0.8557
333 TDH 0.8555
334 7CU 0.8555
335 MTS 0.8553
336 GWD 0.8553
337 0OK 0.8551
338 HFT 0.8550
339 5WW 0.8550
340 YO5 0.8543
341 BP7 0.8541
342 PLP GLY 0.8538
343 0JO 0.8528
344 2PW 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5n1x.bio3) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 1EE0 CAA 5.9322
2 1A05 IPM 9.32203
Pocket No.: 2; Query (leader) PDB : 5N1X; Ligand: 8HH; 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: 5n1x.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n1x.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n1x.bio4) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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