Receptor
PDB id Resolution Class Description Source Keywords
6CEA 1.6 Å EC: 3.5.1.98 CRYSTAL STRUCTURE OF FRAGMENT 3-(QUINOLIN-2-YL)PROPANOIC ACI THE UBIQUITIN BINDING POCKET OF THE HDAC6 ZINC-FINGER DOMAI HOMO SAPIENS HISTONE DEACETYLASE HDAC HDAC6 UBIQUITIN STRUCTURAL GENOCONSORTIUM SGC HYDROLASE
Ref.: IDENTIFICATION AND STRUCTURE-ACTIVITY RELATIONSHIP ZINC-FINGER UBIQUITIN BINDING DOMAIN INHIBITORS. J. MED. CHEM. V. 61 4517 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1301;
A:1303;
A:1302;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
EYY A:1305;
 Valid;
 none;
 submit data
201.221 C12 H11 N O2 c1ccc...
UNX A:1304;
A:1307;
A:1306;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
n/a X *
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CED 1.7 Å EC: 3.5.1.98 CRYSTAL STRUCTURE OF FRAGMENT 3-(3-METHYL-4-OXO-3,4-DIHYDROQ 2-YL)PROPANOIC ACID BOUND IN THE UBIQUITIN BINDING POCKET OH DAC6 ZINC-FINGER DOMAIN HOMO SAPIENS HISTONE DEACETYLASE HDAC HDAC6 UBIQUITIN STRUCTURAL GENOCONSORTIUM SGC HYDROLASE
Ref.: IDENTIFICATION AND STRUCTURE-ACTIVITY RELATIONSHIP ZINC-FINGER UBIQUITIN BINDING DOMAIN INHIBITORS. J. MED. CHEM. V. 61 4517 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6CEF ic50 = 180 uM EYJ C10 H9 N O2 S c1ccc2c(c1....
2 6CE8 ic50 = 390 uM EYV C9 H7 N O2 S c1ccc2c(c1....
3 6CEC ic50 = 45 uM EY7 C12 H12 N2 O3 COc1c(nc2c....
4 6CED Kd = 1.5 uM EYA C12 H12 N2 O3 CN1C(=Nc2c....
5 6CE6 ic50 = 5.1 uM EYP C14 H12 N2 O4 S2 c1c2c(cc3c....
6 6CEA - EYY C12 H11 N O2 c1ccc2c(c1....
7 6CEE ic50 = 65 uM EYM C12 H12 N2 O3 CN1c2ccccc....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6CEF ic50 = 180 uM EYJ C10 H9 N O2 S c1ccc2c(c1....
2 6CE8 ic50 = 390 uM EYV C9 H7 N O2 S c1ccc2c(c1....
3 6CEC ic50 = 45 uM EY7 C12 H12 N2 O3 COc1c(nc2c....
4 6CED Kd = 1.5 uM EYA C12 H12 N2 O3 CN1C(=Nc2c....
5 6CE6 ic50 = 5.1 uM EYP C14 H12 N2 O4 S2 c1c2c(cc3c....
6 6CEA - EYY C12 H11 N O2 c1ccc2c(c1....
7 6CEE ic50 = 65 uM EYM C12 H12 N2 O3 CN1c2ccccc....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6CEF ic50 = 180 uM EYJ C10 H9 N O2 S c1ccc2c(c1....
2 6CE8 ic50 = 390 uM EYV C9 H7 N O2 S c1ccc2c(c1....
3 6CEC ic50 = 45 uM EY7 C12 H12 N2 O3 COc1c(nc2c....
4 6CED Kd = 1.5 uM EYA C12 H12 N2 O3 CN1C(=Nc2c....
5 6CE6 ic50 = 5.1 uM EYP C14 H12 N2 O4 S2 c1c2c(cc3c....
6 6CEA - EYY C12 H11 N O2 c1ccc2c(c1....
7 6CEE ic50 = 65 uM EYM C12 H12 N2 O3 CN1c2ccccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EYY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EYY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EYY; Similar ligands found: 531
No: Ligand Similarity coefficient
1 EYJ 0.9802
2 NAL 0.9655
3 IOP 0.9636
4 3IB 0.9604
5 TRP 0.9598
6 9BF 0.9522
7 30G 0.9475
8 BSA 0.9439
9 DTR 0.9438
10 4BX 0.9421
11 TCR 0.9418
12 I2E 0.9411
13 SYE 0.9408
14 ITW 0.9394
15 EYV 0.9391
16 ZIP 0.9391
17 FER 0.9389
18 5WN 0.9370
19 2L1 0.9361
20 EUH 0.9355
21 M5H 0.9337
22 AMR 0.9334
23 96Z 0.9314
24 8XL 0.9313
25 3D3 0.9295
26 GHQ 0.9295
27 DHC 0.9289
28 B41 0.9288
29 QMS 0.9287
30 NIY 0.9284
31 2UD 0.9282
32 6N4 0.9281
33 4AU 0.9280
34 3EB 0.9276
35 S7G 0.9276
36 IAC 0.9274
37 M3Q 0.9273
38 STV 0.9265
39 3SU 0.9263
40 3VW 0.9257
41 KLS 0.9257
42 F52 0.9256
43 XEN 0.9252
44 6C9 0.9246
45 IOS 0.9244
46 GO8 0.9243
47 WA2 0.9241
48 PMM 0.9240
49 2FX 0.9234
50 ZEA 0.9234
51 LL1 0.9231
52 FCW 0.9231
53 27K 0.9230
54 RVE 0.9224
55 9UL 0.9224
56 MQB 0.9220
57 CX4 0.9219
58 535 0.9209
59 1QP 0.9209
60 HA6 0.9209
61 C4E 0.9206
62 SBK 0.9203
63 8YH 0.9202
64 3N1 0.9202
65 APS 0.9199
66 ASE 0.9197
67 ZON 0.9196
68 NFZ 0.9195
69 HWH 0.9193
70 B5A 0.9192
71 SRO 0.9191
72 FPL 0.9191
73 YE6 0.9191
74 TMG 0.9191
75 ARP 0.9189
76 N1E 0.9188
77 MNP 0.9187
78 BQ2 0.9185
79 PLR 0.9180
80 BXS 0.9178
81 ZEZ 0.9175
82 HBI 0.9173
83 M28 0.9172
84 TSR 0.9170
85 MD6 0.9170
86 BB4 0.9170
87 CTE 0.9169
88 2L2 0.9164
89 MJ5 0.9163
90 AAN 0.9162
91 6C5 0.9161
92 FT6 0.9159
93 H4B 0.9149
94 5E5 0.9144
95 DTE 0.9142
96 EV2 0.9142
97 5TO 0.9142
98 36M 0.9139
99 JXQ 0.9137
100 NLA 0.9134
101 2KU 0.9134
102 G6P 0.9133
103 2LY 0.9133
104 657 0.9130
105 78U 0.9130
106 VM1 0.9128
107 Z25 0.9127
108 CH8 0.9124
109 0JD 0.9122
110 NVU 0.9121
111 5O5 0.9117
112 AC2 0.9108
113 RPN 0.9106
114 4Z9 0.9106
115 BIO 0.9098
116 15N 0.9097
117 2P3 0.9092
118 AZY 0.9092
119 TXW 0.9090
120 YIH 0.9089
121 0QA 0.9088
122 22T 0.9087
123 7AP 0.9081
124 3TC 0.9079
125 11X 0.9078
126 5ER 0.9077
127 6HO 0.9076
128 EXR 0.9074
129 EV3 0.9073
130 6FG 0.9071
131 4AF 0.9070
132 DTY 0.9067
133 5PV 0.9063
134 A7H 0.9062
135 R4E 0.9061
136 6HP 0.9058
137 6MW 0.9056
138 LTT 0.9054
139 HPP 0.9052
140 H35 0.9050
141 C0V 0.9047
142 1AJ 0.9045
143 6C4 0.9043
144 HLP 0.9040
145 YOF 0.9040
146 PPN 0.9039
147 0A1 0.9039
148 2O8 0.9038
149 PLP 0.9037
150 DHY 0.9036
151 QME 0.9034
152 00G 0.9033
153 BZQ 0.9033
154 BZM 0.9033
155 0FK 0.9030
156 NPA 0.9029
157 EYA 0.9029
158 4EU 0.9028
159 327 0.9028
160 CHQ 0.9026
161 NK5 0.9025
162 XI7 0.9022
163 EYM 0.9021
164 5VU 0.9018
165 1Q4 0.9017
166 JYK 0.9017
167 MPU 0.9016
168 KU1 0.9015
169 8Y7 0.9014
170 J4K 0.9013
171 0FR 0.9012
172 4AB 0.9008
173 B15 0.9007
174 YZ9 0.9006
175 PQT 0.9004
176 VXX 0.9000
177 KYN 0.9000
178 9VQ 0.8999
179 5GT 0.8999
180 TR7 0.8992
181 EY7 0.8991
182 7PJ 0.8990
183 8EU 0.8990
184 HNT 0.8988
185 F5C 0.8986
186 SQV 0.8984
187 CFA 0.8982
188 6DP 0.8982
189 MS0 0.8976
190 848 0.8976
191 JXK 0.8974
192 GNR 0.8973
193 M25 0.8973
194 KLV 0.8971
195 YF3 0.8970
196 2OH 0.8970
197 61M 0.8969
198 D8Q 0.8966
199 MAJ 0.8965
200 Q5M 0.8965
201 ZIQ 0.8965
202 4I8 0.8964
203 JYW 0.8963
204 N4E 0.8960
205 PUE 0.8958
206 AJ1 0.8958
207 SKF 0.8957
208 4FP 0.8956
209 0OY 0.8956
210 1Q1 0.8955
211 LTN 0.8954
212 GJG 0.8953
213 3D8 0.8953
214 MP5 0.8952
215 HMZ 0.8950
216 9F8 0.8949
217 CSN 0.8947
218 CX5 0.8947
219 PYU 0.8943
220 H2B 0.8940
221 7MX 0.8940
222 3IP 0.8939
223 35K 0.8936
224 D1G 0.8932
225 0J2 0.8932
226 PNP 0.8931
227 DEW 0.8930
228 BHS 0.8929
229 C0W 0.8929
230 NEU 0.8928
231 3IL 0.8928
232 9ZE 0.8926
233 P93 0.8923
234 109 0.8923
235 BDI 0.8919
236 T1N 0.8918
237 MUX 0.8917
238 7N8 0.8916
239 7PS 0.8916
240 0LH 0.8914
241 4NP 0.8914
242 108 0.8914
243 AOJ 0.8910
244 C9M 0.8910
245 Q9P 0.8909
246 HX8 0.8909
247 EN1 0.8909
248 F90 0.8909
249 WG8 0.8908
250 1A7 0.8907
251 ONZ 0.8907
252 X2M 0.8905
253 5DS 0.8904
254 0OL 0.8904
255 NWD 0.8903
256 OCZ 0.8901
257 5AD 0.8898
258 C82 0.8896
259 NPS 0.8895
260 SJK 0.8895
261 4OG 0.8895
262 3XH 0.8892
263 2UB 0.8892
264 3G3 0.8891
265 5LD 0.8891
266 D2G 0.8890
267 DE7 0.8886
268 4NS 0.8882
269 EGR 0.8882
270 4WF 0.8881
271 3W3 0.8878
272 3W6 0.8878
273 WVV 0.8873
274 DAH 0.8872
275 RNK 0.8870
276 QH3 0.8867
277 AHC 0.8867
278 9KZ 0.8866
279 CC5 0.8864
280 C9E 0.8864
281 NAG 0.8864
282 RKY 0.8863
283 G30 0.8862
284 5SJ 0.8862
285 ETV 0.8855
286 0GA 0.8855
287 3L1 0.8854
288 BG6 0.8853
289 KMY 0.8853
290 ISC 0.8852
291 QMR 0.8848
292 THM 0.8847
293 9R5 0.8846
294 JVD 0.8846
295 J38 0.8846
296 0J4 0.8845
297 39Z 0.8845
298 TYR 0.8845
299 KP2 0.8843
300 C0H 0.8843
301 VJJ 0.8842
302 FNA 0.8842
303 AUV 0.8840
304 ZSP 0.8838
305 PMP 0.8838
306 AES 0.8837
307 IQ5 0.8837
308 EQA 0.8836
309 F91 0.8834
310 X04 0.8834
311 G1P 0.8833
312 S8G 0.8833
313 ALE 0.8833
314 MPP 0.8832
315 MYI 0.8832
316 MMS 0.8831
317 55D 0.8830
318 ET0 0.8829
319 NPX 0.8828
320 4ZD 0.8828
321 MQS 0.8827
322 7ZC 0.8827
323 P2L 0.8826
324 6VD 0.8826
325 3AD 0.8824
326 M5E 0.8824
327 LVD 0.8823
328 0J5 0.8822
329 BC3 0.8822
330 JZA 0.8820
331 9JH 0.8818
332 PA5 0.8817
333 PPT 0.8816
334 TPM 0.8815
335 N18 0.8815
336 E9P 0.8814
337 FHC 0.8814
338 14W 0.8812
339 TSS 0.8810
340 EVO 0.8808
341 VYM 0.8808
342 JHY 0.8803
343 8V8 0.8803
344 4MB 0.8802
345 MBP 0.8802
346 EXL 0.8798
347 FWD 0.8798
348 2SX 0.8798
349 Z17 0.8798
350 536 0.8796
351 M4E 0.8795
352 ML1 0.8795
353 D1Y 0.8795
354 1OS 0.8790
355 5WS 0.8785
356 6J9 0.8785
357 PE2 0.8783
358 KWV 0.8782
359 DUR 0.8780
360 EXG 0.8780
361 7MW 0.8779
362 B61 0.8777
363 E9S 0.8777
364 3D1 0.8775
365 IYR 0.8775
366 3C4 0.8774
367 0HY 0.8773
368 VD9 0.8773
369 HNM 0.8773
370 DBS 0.8772
371 8DA 0.8771
372 4R1 0.8770
373 JTF 0.8770
374 5F1 0.8770
375 3QO 0.8770
376 GLP 0.8767
377 FCD 0.8766
378 OA1 0.8765
379 M78 0.8765
380 M02 0.8764
381 HXY 0.8762
382 2LW 0.8762
383 PTB 0.8761
384 1PS 0.8760
385 PAU 0.8758
386 5M2 0.8758
387 JXZ 0.8758
388 8RK 0.8756
389 TI7 0.8755
390 BL0 0.8754
391 RD4 0.8751
392 H48 0.8751
393 MDR 0.8751
394 L12 0.8750
395 60L 0.8749
396 3LJ 0.8749
397 AVA 0.8749
398 JF5 0.8744
399 K82 0.8738
400 3NM 0.8738
401 JYT 0.8737
402 S0F 0.8737
403 HPZ 0.8735
404 ZYV 0.8735
405 MQR 0.8734
406 DCZ 0.8732
407 XDE 0.8731
408 H4E 0.8727
409 BGP 0.8726
410 EZ1 0.8726
411 22F 0.8726
412 RDV 0.8724
413 PTR 0.8723
414 L5D 0.8722
415 JA3 0.8721
416 28A 0.8721
417 GNW 0.8721
418 EMU 0.8721
419 5C1 0.8718
420 EPE 0.8717
421 6Q3 0.8716
422 HDI 0.8716
423 8OB 0.8714
424 PZX 0.8712
425 TEF 0.8712
426 AOY 0.8710
427 TB8 0.8710
428 PBN 0.8709
429 KCH 0.8708
430 NFM 0.8707
431 1BW 0.8707
432 1HR 0.8706
433 GA2 0.8705
434 A6P 0.8705
435 STX 0.8704
436 X0T 0.8704
437 L4K 0.8703
438 C53 0.8702
439 1ZC 0.8701
440 DIH 0.8699
441 N9M 0.8697
442 6DH 0.8693
443 PXP 0.8692
444 BCU 0.8688
445 DBE 0.8682
446 S8A 0.8681
447 0QV 0.8681
448 EOL 0.8680
449 6L6 0.8678
450 TZM 0.8678
451 I3E 0.8678
452 XRS 0.8677
453 9VZ 0.8677
454 ZE7 0.8675
455 790 0.8675
456 159 0.8674
457 CWP 0.8674
458 TOH 0.8672
459 S0W 0.8671
460 LP8 0.8669
461 L07 0.8668
462 PZP 0.8667
463 2LT 0.8667
464 CWD 0.8666
465 LDC 0.8665
466 XG1 0.8665
467 531 0.8664
468 X6P 0.8664
469 YI6 0.8662
470 F63 0.8662
471 14Z 0.8661
472 ESJ 0.8660
473 LJ4 0.8657
474 WCU 0.8655
475 PH3 0.8655
476 UN3 0.8654
477 28S 0.8653
478 4YE 0.8652
479 4TB 0.8650
480 8U3 0.8650
481 A7Q 0.8650
482 LLT 0.8650
483 GXD 0.8649
484 S24 0.8649
485 PFF 0.8647
486 ISJ 0.8646
487 CLU 0.8646
488 D87 0.8646
489 IJ6 0.8644
490 L1O 0.8642
491 A98 0.8641
492 M9K 0.8639
493 KWB 0.8638
494 YIE 0.8633
495 TYC 0.8633
496 1ER 0.8632
497 5WK 0.8632
498 JXT 0.8632
499 7ZL 0.8626
500 B52 0.8625
501 DT7 0.8625
502 A4G 0.8622
503 5RP 0.8621
504 4JE 0.8618
505 P1J 0.8618
506 CT0 0.8615
507 6ZW 0.8614
508 G8V 0.8608
509 B4L 0.8607
510 HJB 0.8607
511 1CE 0.8607
512 ATX 0.8602
513 S7P 0.8601
514 NQH 0.8593
515 NHT 0.8593
516 ZYX 0.8592
517 69K 0.8586
518 D3G 0.8581
519 GZ2 0.8580
520 1FL 0.8579
521 2DL 0.8574
522 92O 0.8571
523 3H2 0.8567
524 3N0 0.8563
525 6EL 0.8555
526 8ZE 0.8555
527 RE4 0.8551
528 4CF 0.8547
529 QIF 0.8536
530 5V5 0.8529
531 HSX 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CED; Ligand: EYA; 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: 6ced.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback