Receptor
PDB id Resolution Class Description Source Keywords
6CE8 1.55 Å EC: 3.5.1.98 CRYSTAL STRUCTURE OF FRAGMENT 2-(BENZO[D]THIAZOL-2-YL)ACETIC BOUND IN THE UBIQUITIN BINDING POCKET OF THE HDAC6 ZINC-FIN 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...
EYV A:1308;
 Valid;
 none;
 ic50 = 390 uM
193.222 C9 H7 N O2 S c1ccc...
UNX A:1305;
A:1306;
A:1304;
A:1307;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
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: EYV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EYV 1 1
2 EYJ 0.625 0.878788
Similar Ligands (3D)
Ligand no: 1; Ligand: EYV; Similar ligands found: 726
No: Ligand Similarity coefficient
1 GO2 0.9708
2 2FX 0.9672
3 K4V 0.9584
4 S7G 0.9561
5 0JD 0.9521
6 6N4 0.9514
7 B41 0.9506
8 15N 0.9486
9 1F1 0.9478
10 AAN 0.9476
11 IAC 0.9468
12 6NT 0.9465
13 GO8 0.9460
14 IOS 0.9457
15 PHE 0.9456
16 4BX 0.9455
17 2ZM 0.9450
18 ESX 0.9434
19 3NY 0.9428
20 ZON 0.9425
21 DHY 0.9424
22 ESP 0.9423
23 TMG 0.9420
24 6KT 0.9419
25 0HN 0.9418
26 HA5 0.9411
27 6NI 0.9409
28 XCG 0.9405
29 SNO 0.9405
30 SYE 0.9405
31 HX4 0.9402
32 8ZE 0.9395
33 EYY 0.9391
34 KMY 0.9391
35 MD6 0.9388
36 5NI 0.9384
37 JAW 0.9383
38 BZ2 0.9382
39 SLS 0.9381
40 N2I 0.9380
41 TSR 0.9379
42 F4E 0.9377
43 RNO 0.9376
44 ARP 0.9374
45 0HO 0.9372
46 6FZ 0.9357
47 9BF 0.9354
48 X0U 0.9352
49 4LW 0.9350
50 2BG 0.9349
51 PPY 0.9348
52 XI7 0.9345
53 N1E 0.9345
54 SKF 0.9341
55 4LV 0.9335
56 1M2 0.9333
57 BZJ 0.9333
58 4NS 0.9331
59 XIY 0.9330
60 PBN 0.9324
61 JB8 0.9322
62 4TB 0.9321
63 MAJ 0.9321
64 6MW 0.9319
65 657 0.9318
66 JDN 0.9318
67 795 0.9315
68 4NP 0.9314
69 3VX 0.9310
70 EVF 0.9310
71 535 0.9310
72 1A7 0.9309
73 BP7 0.9308
74 ICB 0.9304
75 5XC 0.9304
76 TRP 0.9302
77 HC4 0.9301
78 8U3 0.9298
79 APS 0.9297
80 6FB 0.9296
81 9ZE 0.9294
82 92P 0.9289
83 1L5 0.9287
84 Y3L 0.9287
85 DHC 0.9286
86 I2E 0.9284
87 X48 0.9283
88 2O8 0.9281
89 S7A 0.9281
90 3H2 0.9278
91 IWT 0.9277
92 NPA 0.9277
93 4MB 0.9275
94 PPN 0.9271
95 S0E 0.9271
96 BQ2 0.9270
97 2O6 0.9269
98 ALE 0.9265
99 36M 0.9265
100 4BY 0.9262
101 5OB 0.9258
102 PJW 0.9251
103 MSR 0.9250
104 XDK 0.9250
105 97T 0.9247
106 PBA 0.9240
107 4I8 0.9237
108 TYL 0.9235
109 363 0.9235
110 QIV 0.9234
111 4WL 0.9231
112 TCA 0.9230
113 KDV 0.9229
114 61M 0.9226
115 EUH 0.9226
116 A5E 0.9219
117 4HP 0.9216
118 MP5 0.9213
119 ESI 0.9210
120 PUE 0.9210
121 CFA 0.9208
122 AEG 0.9207
123 92G 0.9207
124 3N1 0.9205
125 GZ2 0.9205
126 LDP 0.9204
127 PO6 0.9203
128 9R5 0.9202
129 EN1 0.9200
130 5GT 0.9200
131 YZM 0.9198
132 9UL 0.9193
133 KTW 0.9192
134 E1T 0.9191
135 L22 0.9190
136 TYE 0.9190
137 TSS 0.9190
138 LVD 0.9190
139 XDE 0.9190
140 M5E 0.9190
141 6TZ 0.9187
142 R20 0.9187
143 PQT 0.9187
144 IOP 0.9186
145 AZM 0.9186
146 R2P 0.9185
147 J9N 0.9185
148 4RU 0.9184
149 YOF 0.9183
150 PNP 0.9179
151 P9E 0.9179
152 CPZ 0.9177
153 EUE 0.9174
154 S8V 0.9173
155 P7Y 0.9172
156 3XH 0.9171
157 J6W 0.9170
158 3C4 0.9169
159 MS9 0.9169
160 QME 0.9168
161 NFM 0.9168
162 PNZ 0.9167
163 G14 0.9167
164 XIZ 0.9165
165 DEW 0.9164
166 D8Q 0.9162
167 NAG 0.9159
168 RD4 0.9159
169 2HC 0.9158
170 52C 0.9156
171 94W 0.9149
172 E7S 0.9144
173 0NX 0.9143
174 3A9 0.9143
175 H4E 0.9141
176 Z13 0.9141
177 TZM 0.9140
178 0F9 0.9139
179 FK8 0.9137
180 YIE 0.9136
181 0FK 0.9134
182 ANN 0.9134
183 BZ3 0.9120
184 BSA 0.9117
185 D3G 0.9117
186 428 0.9117
187 4BZ 0.9116
188 S24 0.9115
189 CLU 0.9115
190 LNR 0.9113
191 AES 0.9112
192 HXY 0.9111
193 SRO 0.9110
194 TYR 0.9107
195 MR1 0.9107
196 CS2 0.9104
197 A7H 0.9104
198 3ZB 0.9104
199 MPV 0.9103
200 BNL 0.9103
201 MQB 0.9103
202 8XL 0.9103
203 7MX 0.9102
204 BCU 0.9099
205 D2G 0.9098
206 BNF 0.9097
207 3VQ 0.9094
208 1Z6 0.9093
209 848 0.9092
210 CWJ 0.9092
211 ZIQ 0.9089
212 EXD 0.9088
213 NLA 0.9087
214 M5H 0.9085
215 KTJ 0.9084
216 PLR 0.9084
217 3QO 0.9083
218 AMR 0.9083
219 PIM 0.9081
220 FER 0.9081
221 HCI 0.9081
222 6ZX 0.9081
223 6FG 0.9081
224 6HO 0.9081
225 4Z9 0.9080
226 ABI 0.9080
227 ENO 0.9079
228 C82 0.9078
229 TT4 0.9076
230 36E 0.9076
231 YI6 0.9076
232 YTX 0.9073
233 1PS 0.9073
234 FUD 0.9071
235 SB7 0.9070
236 GT4 0.9068
237 7O4 0.9067
238 NYL 0.9066
239 AEF 0.9066
240 N91 0.9066
241 J9Q 0.9065
242 TZF 0.9064
243 6Q3 0.9064
244 HX8 0.9064
245 GJP 0.9062
246 BL0 0.9060
247 5WN 0.9059
248 P81 0.9059
249 ODO 0.9057
250 56D 0.9056
251 P80 0.9055
252 6VD 0.9055
253 HSX 0.9053
254 G6P 0.9052
255 IQ5 0.9052
256 7VP 0.9052
257 15E 0.9052
258 DEZ 0.9050
259 AKG 0.9049
260 ODK 0.9049
261 2K8 0.9046
262 M78 0.9044
263 BPN 0.9042
264 9VQ 0.9042
265 DTR 0.9040
266 QMS 0.9040
267 N9J 0.9039
268 A29 0.9039
269 FCD 0.9038
270 M6H 0.9036
271 27B 0.9036
272 M4E 0.9036
273 3TC 0.9035
274 PLP 0.9034
275 6C5 0.9034
276 JRB 0.9032
277 OQC 0.9030
278 CIR 0.9029
279 FWD 0.9029
280 8WT 0.9028
281 GWM 0.9028
282 N2M 0.9027
283 YPN 0.9026
284 30G 0.9024
285 EQW 0.9024
286 S8A 0.9024
287 L99 0.9024
288 4ZD 0.9024
289 6DP 0.9023
290 258 0.9022
291 OW7 0.9019
292 MMS 0.9019
293 AHN 0.9019
294 TCR 0.9018
295 GNW 0.9017
296 2HU 0.9017
297 22L 0.9017
298 R9Y 0.9016
299 HIS 0.9015
300 ZEC 0.9014
301 BZQ 0.9013
302 JF1 0.9012
303 1BN 0.9011
304 11X 0.9011
305 OTR 0.9010
306 3VW 0.9010
307 M3Q 0.9010
308 4NM 0.9009
309 YRL 0.9008
310 F4K 0.9002
311 EQA 0.9002
312 BPW 0.9002
313 NVU 0.9001
314 FF2 0.9000
315 DVQ 0.9000
316 DAH 0.9000
317 PPT 0.8997
318 OGA 0.8996
319 ZZA 0.8993
320 VM1 0.8992
321 CH9 0.8992
322 AHC 0.8991
323 HPP 0.8990
324 PRA 0.8990
325 DTY 0.8989
326 FHC 0.8987
327 0FR 0.8986
328 88L 0.8984
329 6C9 0.8984
330 L5V 0.8983
331 3R4 0.8983
332 3LJ 0.8983
333 UA5 0.8981
334 AJ1 0.8981
335 5DS 0.8979
336 5LD 0.8979
337 CXH 0.8978
338 5XB 0.8978
339 I3E 0.8978
340 N8Y 0.8977
341 PH2 0.8977
342 KYN 0.8977
343 4AB 0.8977
344 C2Y 0.8976
345 5OO 0.8975
346 TXW 0.8974
347 4BL 0.8973
348 Q04 0.8972
349 CWD 0.8969
350 27K 0.8968
351 42J 0.8963
352 NK5 0.8961
353 GVA 0.8961
354 OOG 0.8958
355 0A1 0.8958
356 5DL 0.8958
357 YE6 0.8958
358 F9Y 0.8957
359 A7N 0.8957
360 S8G 0.8956
361 BG6 0.8955
362 SBK 0.8955
363 EV2 0.8955
364 0J5 0.8952
365 2LY 0.8952
366 MUX 0.8950
367 MNP 0.8950
368 N7I 0.8950
369 5RP 0.8950
370 4Z3 0.8949
371 LTT 0.8948
372 2P3 0.8946
373 DDU 0.8944
374 4V2 0.8944
375 5TY 0.8944
376 HNT 0.8942
377 268 0.8941
378 0OL 0.8940
379 4FA 0.8939
380 5E5 0.8939
381 B5A 0.8937
382 PRO GLY 0.8934
383 YF3 0.8934
384 AC2 0.8934
385 TB8 0.8932
386 NIZ 0.8931
387 5O6 0.8931
388 H2B 0.8931
389 HBI 0.8931
390 7PJ 0.8930
391 JND 0.8929
392 1FE 0.8929
393 HL4 0.8929
394 LSQ 0.8929
395 GGB 0.8929
396 1VK 0.8927
397 BDI 0.8926
398 4AU 0.8926
399 BPY 0.8925
400 7MW 0.8925
401 N4E 0.8925
402 1QP 0.8925
403 F06 0.8922
404 NOK 0.8921
405 50C 0.8919
406 HHI 0.8919
407 CXP 0.8919
408 78U 0.8919
409 QBM 0.8918
410 6HP 0.8917
411 4VY 0.8917
412 M45 0.8916
413 FPL 0.8915
414 HNK 0.8914
415 MS0 0.8914
416 PMP 0.8914
417 ATX 0.8914
418 DTE 0.8913
419 8W9 0.8913
420 PH3 0.8912
421 BB4 0.8912
422 DHI 0.8912
423 SG2 0.8911
424 SSC 0.8910
425 XRS 0.8910
426 8HC 0.8908
427 ZYQ 0.8908
428 H4B 0.8908
429 7AP 0.8907
430 VXX 0.8907
431 264 0.8905
432 RES 0.8904
433 A5P 0.8902
434 F90 0.8901
435 URO 0.8899
436 P93 0.8897
437 RP5 0.8897
438 DJN 0.8895
439 2FY 0.8895
440 TZP 0.8894
441 DER 0.8894
442 C0W 0.8894
443 DPN 0.8894
444 PFF 0.8893
445 DI6 0.8893
446 XEN 0.8892
447 TOH 0.8892
448 4R1 0.8889
449 RP3 0.8888
450 CSN 0.8887
451 1FD 0.8886
452 AOT 0.8885
453 LL1 0.8885
454 717 0.8883
455 4AF 0.8882
456 259 0.8881
457 BVA 0.8880
458 AMH 0.8878
459 BIO 0.8878
460 CTE 0.8878
461 OHJ 0.8877
462 GCO 0.8877
463 E4P 0.8875
464 HFA 0.8875
465 3SU 0.8873
466 3IP 0.8870
467 2JX 0.8867
468 GLP 0.8866
469 8WO 0.8866
470 3XR 0.8865
471 MJ5 0.8864
472 HLP 0.8863
473 2PK 0.8862
474 4CM 0.8862
475 0F3 0.8862
476 NDG 0.8861
477 S0W 0.8860
478 HHR 0.8859
479 1HN 0.8859
480 HNL 0.8857
481 FTV 0.8857
482 DE5 0.8856
483 EGR 0.8856
484 505 0.8856
485 A6P 0.8856
486 1X4 0.8855
487 3HP 0.8855
488 492 0.8854
489 K82 0.8852
490 ISZ 0.8850
491 RBJ 0.8850
492 6J5 0.8850
493 BHS 0.8850
494 6L6 0.8849
495 ZSP 0.8849
496 NFA 0.8849
497 ABF 0.8848
498 GDL 0.8847
499 F69 0.8845
500 UN1 0.8844
501 57O 0.8842
502 CUW 0.8841
503 MES 0.8841
504 HDH 0.8840
505 PXP 0.8839
506 22F 0.8838
507 F52 0.8838
508 BGP 0.8837
509 4NZ 0.8836
510 2KU 0.8835
511 HWD 0.8834
512 4FP 0.8833
513 LJ4 0.8832
514 PZP 0.8831
515 PLP PMP 0.8831
516 SQV 0.8831
517 BWD 0.8830
518 UFO 0.8829
519 4XF 0.8829
520 E5X 0.8827
521 IYR 0.8826
522 B4O 0.8825
523 GOJ 0.8823
524 B40 0.8821
525 E35 0.8821
526 K97 0.8820
527 N3W 0.8820
528 H35 0.8817
529 RA7 0.8815
530 DHR 0.8815
531 A98 0.8815
532 2LT 0.8814
533 4FF 0.8814
534 CH8 0.8813
535 YIP 0.8813
536 D1G 0.8811
537 FBF 0.8811
538 9FH 0.8810
539 STT 0.8809
540 TYC 0.8809
541 XQI 0.8808
542 MXD 0.8808
543 8NX 0.8807
544 FT6 0.8806
545 K48 0.8806
546 1OS 0.8804
547 86L 0.8803
548 AJG 0.8803
549 H7Y 0.8801
550 BIK 0.8801
551 T1N 0.8799
552 4BF 0.8799
553 1A5 0.8796
554 SOR 0.8795
555 ZEA 0.8795
556 VC3 0.8795
557 EOL 0.8793
558 AM4 0.8791
559 Y4L 0.8791
560 11C 0.8790
561 8YH 0.8789
562 2PV 0.8789
563 0OY 0.8787
564 ZHA 0.8787
565 FZM 0.8785
566 12T 0.8784
567 HHH 0.8780
568 0J4 0.8778
569 QMR 0.8777
570 M02 0.8774
571 54Z 0.8774
572 8Y7 0.8773
573 AEH 0.8773
574 GJZ 0.8773
575 LTN 0.8772
576 CC5 0.8772
577 MPP 0.8770
578 NIY 0.8769
579 MTL 0.8768
580 ENV 0.8767
581 M3H 0.8765
582 CHQ 0.8764
583 EGV 0.8762
584 C53 0.8762
585 OMD 0.8762
586 54X 0.8760
587 GLO 0.8760
588 NQH 0.8760
589 96Z 0.8760
590 SAF 0.8759
591 3HG 0.8759
592 KF5 0.8758
593 QH3 0.8758
594 LGT 0.8755
595 AX3 0.8755
596 CIY 0.8755
597 N2Y 0.8751
598 ARG 0.8751
599 IWD 0.8749
600 2UD 0.8747
601 TJM 0.8747
602 HSO 0.8746
603 5AD 0.8744
604 NGA 0.8743
605 EV3 0.8743
606 3EB 0.8743
607 3YP 0.8741
608 G1P 0.8740
609 4TP 0.8740
610 J4K 0.8739
611 BK9 0.8734
612 4JE 0.8734
613 GLU 0.8734
614 PZM 0.8733
615 GNR 0.8733
616 C9E 0.8732
617 MF3 0.8732
618 GF1 0.8732
619 6SD 0.8732
620 069 0.8731
621 Q06 0.8731
622 A2G 0.8731
623 PHI 0.8725
624 46P 0.8724
625 9KZ 0.8723
626 KPV 0.8723
627 TU0 0.8721
628 C1M 0.8720
629 DGN 0.8718
630 URS 0.8717
631 PAU 0.8715
632 0QA 0.8715
633 NPS 0.8713
634 GAE 0.8713
635 JOV 0.8713
636 3W8 0.8708
637 LT1 0.8706
638 HNM 0.8703
639 X04 0.8702
640 OCZ 0.8701
641 HA6 0.8701
642 J9T 0.8699
643 2HG 0.8698
644 B1J 0.8695
645 SHA 0.8694
646 L14 0.8693
647 I1E 0.8693
648 LYS 0.8691
649 GZQ 0.8691
650 3R6 0.8688
651 NFZ 0.8686
652 C4E 0.8686
653 X6P 0.8683
654 MZM 0.8682
655 THM 0.8677
656 DCZ 0.8675
657 6J9 0.8675
658 S2P 0.8675
659 K7H 0.8674
660 K7M 0.8674
661 GB5 0.8672
662 HJH 0.8670
663 SHI 0.8670
664 LPK 0.8669
665 DUR 0.8668
666 DBE 0.8667
667 LIP 0.8666
668 JGY 0.8665
669 R9S 0.8664
670 37E 0.8664
671 ONZ 0.8664
672 S7D 0.8662
673 JTH 0.8662
674 5SP 0.8660
675 RLG 0.8657
676 GB4 0.8656
677 DZA 0.8653
678 ALX 0.8652
679 T9G 0.8652
680 XRX 0.8649
681 0FN 0.8649
682 H48 0.8646
683 55D 0.8645
684 3PG 0.8645
685 TIA 0.8644
686 TAG 0.8642
687 M6P 0.8640
688 TIH 0.8640
689 S3C 0.8639
690 EXR 0.8637
691 ZZZ 0.8636
692 KDG 0.8634
693 5JT 0.8633
694 F5C 0.8630
695 I4D 0.8630
696 TLM 0.8629
697 S0G 0.8628
698 WV7 0.8621
699 2LP 0.8620
700 B85 0.8619
701 M4S 0.8619
702 2EC 0.8619
703 SDF 0.8618
704 5VU 0.8617
705 5WZ 0.8609
706 SN4 0.8603
707 HHT 0.8599
708 3D1 0.8595
709 0QW 0.8594
710 GOE 0.8586
711 7BC 0.8585
712 SG3 0.8584
713 8OB 0.8576
714 AUV 0.8573
715 WVV 0.8573
716 41K 0.8572
717 DBS 0.8571
718 ASC 0.8557
719 CK2 0.8553
720 NMM 0.8550
721 PQK 0.8540
722 DGL 0.8537
723 S46 0.8536
724 5WS 0.8531
725 8GK 0.8525
726 JGB 0.8525
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
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