Receptor
PDB id Resolution Class Description Source Keywords
6cef 1.8 Å EC: 3.5.1.98 CRYSTAL STRUCTURE OF FRAGMENT 3-(1,3-BENZOTHIAZOL-2-YL)PROPA 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...
EYJ A:1307;
 Valid;
 none;
 ic50 = 180 uM
207.249 C10 H9 N O2 S c1ccc...
UNX A:1304;
A:1305;
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: EYJ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 EYJ 1 1
2 EYV 0.625 0.878788
3 EYP 0.519231 0.794872
4 QRN 0.461538 0.619048
Similar Ligands (3D)
Ligand no: 1; Ligand: EYJ; Similar ligands found: 575
No: Ligand Similarity coefficient
1 EYY 0.9802
2 4BX 0.9795
3 I2E 0.9677
4 6N4 0.9642
5 BSA 0.9588
6 5PV 0.9551
7 DHC 0.9467
8 2FX 0.9456
9 5TO 0.9447
10 BQ2 0.9400
11 3D3 0.9399
12 3IB 0.9377
13 XI7 0.9376
14 IOP 0.9361
15 6C5 0.9356
16 TMG 0.9342
17 B41 0.9331
18 0QA 0.9329
19 SYE 0.9323
20 PPT 0.9319
21 6C8 0.9317
22 NAL 0.9311
23 BZQ 0.9310
24 YOF 0.9308
25 EUH 0.9305
26 D53 0.9303
27 535 0.9299
28 36M 0.9296
29 TRP 0.9287
30 DTR 0.9280
31 ENO 0.9280
32 HC4 0.9278
33 KMY 0.9274
34 4AF 0.9271
35 9BF 0.9271
36 QME 0.9271
37 6HO 0.9270
38 HPP 0.9263
39 4AU 0.9259
40 3VW 0.9256
41 FHC 0.9254
42 ITW 0.9251
43 2O8 0.9248
44 IOS 0.9240
45 D3G 0.9237
46 KLS 0.9234
47 FER 0.9232
48 4I8 0.9230
49 GO8 0.9229
50 4TB 0.9229
51 M28 0.9228
52 RPN 0.9226
53 92G 0.9218
54 ZON 0.9216
55 AHC 0.9214
56 M5H 0.9212
57 HBI 0.9211
58 1VK 0.9211
59 6FG 0.9208
60 848 0.9206
61 GHQ 0.9205
62 LTT 0.9204
63 S7G 0.9201
64 27K 0.9201
65 RQD 0.9196
66 3VQ 0.9195
67 IAC 0.9194
68 AAN 0.9191
69 1A7 0.9188
70 N9J 0.9187
71 0A1 0.9182
72 9VQ 0.9182
73 ZIP 0.9177
74 XDK 0.9170
75 CSN 0.9170
76 PUE 0.9169
77 RDV 0.9168
78 4NS 0.9166
79 TCR 0.9161
80 9ZE 0.9161
81 QMS 0.9159
82 YZM 0.9158
83 G14 0.9157
84 0NX 0.9155
85 PPN 0.9154
86 C4E 0.9154
87 AUV 0.9153
88 AMR 0.9151
89 F90 0.9151
90 5GT 0.9150
91 KPV 0.9148
92 6MW 0.9147
93 6C4 0.9145
94 8XL 0.9145
95 STV 0.9144
96 ALE 0.9144
97 5WN 0.9142
98 657 0.9140
99 DEW 0.9139
100 VM1 0.9138
101 LR8 0.9138
102 3H2 0.9137
103 F4E 0.9137
104 KYN 0.9136
105 WVV 0.9134
106 DTY 0.9131
107 5FL 0.9131
108 D1G 0.9126
109 7MX 0.9125
110 4ZD 0.9121
111 LL1 0.9120
112 EV2 0.9117
113 PBN 0.9115
114 5VU 0.9115
115 ZEA 0.9113
116 H4E 0.9113
117 5LD 0.9113
118 K4V 0.9113
119 0JD 0.9112
120 DHY 0.9108
121 C82 0.9107
122 9UL 0.9107
123 S0W 0.9106
124 IYR 0.9106
125 3VX 0.9105
126 4MB 0.9101
127 5AD 0.9097
128 PLP 0.9095
129 6C9 0.9091
130 7PJ 0.9091
131 MD6 0.9090
132 11X 0.9088
133 3N1 0.9086
134 PNP 0.9084
135 2L1 0.9084
136 D2G 0.9083
137 FCW 0.9081
138 YE6 0.9081
139 FCD 0.9079
140 TZM 0.9079
141 MNP 0.9079
142 B15 0.9077
143 1QP 0.9073
144 4Z9 0.9073
145 RVE 0.9073
146 3IL 0.9069
147 4NP 0.9069
148 3TC 0.9067
149 F52 0.9067
150 MMS 0.9065
151 1L5 0.9065
152 PQT 0.9063
153 ARG 0.9058
154 EVF 0.9056
155 5F8 0.9054
156 B5A 0.9052
157 30G 0.9048
158 5O6 0.9045
159 TB8 0.9044
160 PLR 0.9043
161 IJ6 0.9043
162 MAJ 0.9042
163 0OL 0.9038
164 TYR 0.9037
165 3QO 0.9036
166 M5E 0.9034
167 BIO 0.9032
168 78U 0.9030
169 LVD 0.9029
170 SBK 0.9028
171 NIY 0.9027
172 Z25 0.9027
173 ODK 0.9026
174 WA2 0.9025
175 FWD 0.9024
176 N9M 0.9023
177 7VP 0.9023
178 2P3 0.9021
179 HXY 0.9019
180 HLP 0.9019
181 7N8 0.9019
182 N1E 0.9017
183 BDI 0.9015
184 H4B 0.9011
185 PHE 0.9009
186 5DS 0.9007
187 EQA 0.9005
188 61M 0.9003
189 7PS 0.9002
190 LTN 0.9001
191 A7H 0.9000
192 G6P 0.8999
193 IBP 0.8997
194 795 0.8997
195 EN1 0.8994
196 MPP 0.8994
197 PRO GLY 0.8994
198 37E 0.8992
199 C0H 0.8991
200 EUE 0.8991
201 DAH 0.8990
202 M3Q 0.8989
203 AES 0.8989
204 ZIQ 0.8988
205 SKF 0.8984
206 H35 0.8983
207 LPA 0.8981
208 ZE7 0.8981
209 XRS 0.8976
210 ZEZ 0.8976
211 PH3 0.8976
212 CTE 0.8975
213 MJ5 0.8973
214 CFA 0.8972
215 CX5 0.8971
216 PAU 0.8971
217 AC2 0.8971
218 FT6 0.8970
219 QH3 0.8970
220 3C5 0.8969
221 BL0 0.8968
222 YF3 0.8967
223 492 0.8966
224 6ZX 0.8966
225 3EB 0.8966
226 PMM 0.8964
227 XDE 0.8963
228 NPA 0.8962
229 GZV 0.8960
230 CH8 0.8960
231 ZZA 0.8960
232 8YH 0.8959
233 OHJ 0.8959
234 HNM 0.8958
235 5F5 0.8957
236 J4K 0.8956
237 LNR 0.8956
238 OCZ 0.8954
239 6Q3 0.8953
240 BHS 0.8950
241 SB7 0.8948
242 4FP 0.8947
243 EYM 0.8945
244 AVA 0.8945
245 2KU 0.8944
246 JRB 0.8944
247 OA1 0.8944
248 EXR 0.8943
249 F63 0.8943
250 CHQ 0.8941
251 0LO 0.8940
252 6HP 0.8938
253 D8Q 0.8937
254 NFZ 0.8936
255 TSR 0.8935
256 9R5 0.8935
257 ISA 0.8934
258 C53 0.8933
259 FPL 0.8933
260 GXG 0.8932
261 1OS 0.8932
262 YIE 0.8930
263 CWD 0.8930
264 IQ5 0.8930
265 3SU 0.8928
266 YPN 0.8928
267 PF1 0.8926
268 S8G 0.8925
269 3IP 0.8925
270 BNL 0.8923
271 8U3 0.8921
272 TOH 0.8921
273 5DL 0.8921
274 DPN 0.8920
275 T1N 0.8918
276 RES 0.8917
277 2UB 0.8916
278 8EU 0.8915
279 8Y7 0.8915
280 3G3 0.8913
281 MP5 0.8912
282 2FY 0.8911
283 GXD 0.8907
284 0XR 0.8906
285 NK5 0.8904
286 1BN 0.8904
287 96Z 0.8902
288 3XH 0.8902
289 GOE 0.8896
290 1PS 0.8894
291 TYC 0.8893
292 L5D 0.8891
293 7MW 0.8889
294 LJ4 0.8889
295 0OY 0.8888
296 N2Y 0.8887
297 SRO 0.8886
298 2UD 0.8885
299 327 0.8885
300 4LV 0.8883
301 YIH 0.8882
302 MS0 0.8882
303 EQW 0.8882
304 KWV 0.8882
305 HX8 0.8881
306 SJK 0.8880
307 S0A 0.8879
308 XEN 0.8877
309 HL6 0.8876
310 ESJ 0.8875
311 ONZ 0.8874
312 7ZL 0.8872
313 ERZ 0.8872
314 8V8 0.8872
315 NPS 0.8871
316 BPW 0.8871
317 6NI 0.8871
318 7AP 0.8870
319 X6P 0.8870
320 5O5 0.8869
321 BB4 0.8868
322 TI7 0.8867
323 DTE 0.8867
324 NVU 0.8866
325 Q4G 0.8866
326 I3E 0.8865
327 2L2 0.8865
328 X48 0.8865
329 CIR 0.8864
330 1AJ 0.8863
331 Q5M 0.8861
332 4XF 0.8861
333 NLA 0.8860
334 APS 0.8859
335 Z13 0.8859
336 HX4 0.8859
337 AOY 0.8856
338 D1Y 0.8855
339 BP7 0.8855
340 NFM 0.8854
341 CS2 0.8853
342 KLV 0.8852
343 PMP 0.8849
344 TSS 0.8848
345 3W3 0.8844
346 3W6 0.8844
347 RNO 0.8843
348 GJG 0.8842
349 EGR 0.8842
350 HCI 0.8840
351 T03 0.8840
352 GCO 0.8838
353 5ER 0.8837
354 GNW 0.8836
355 NAG 0.8836
356 P93 0.8833
357 E9S 0.8833
358 BWD 0.8831
359 49P 0.8829
360 3L1 0.8828
361 VD9 0.8828
362 HL4 0.8828
363 2K8 0.8827
364 S46 0.8827
365 109 0.8826
366 N4E 0.8826
367 SZA 0.8826
368 GGB 0.8825
369 JF5 0.8824
370 22F 0.8823
371 Y4L 0.8821
372 5RP 0.8821
373 ARP 0.8818
374 GZ2 0.8818
375 4FF 0.8817
376 S24 0.8816
377 FC2 0.8813
378 HHH 0.8812
379 TYE 0.8810
380 HWH 0.8809
381 GNR 0.8809
382 THM 0.8809
383 ASE 0.8808
384 28A 0.8804
385 4HP 0.8803
386 4R1 0.8801
387 BG6 0.8799
388 MUX 0.8799
389 HA6 0.8799
390 P7Y 0.8799
391 ISC 0.8799
392 QMR 0.8798
393 0FR 0.8797
394 4AB 0.8797
395 CX4 0.8795
396 6DP 0.8794
397 EGV 0.8794
398 94W 0.8792
399 JZA 0.8790
400 LDP 0.8789
401 3C4 0.8788
402 5SJ 0.8788
403 3CR 0.8787
404 M6H 0.8787
405 RNK 0.8786
406 HNL 0.8786
407 TIA 0.8785
408 V2Z 0.8784
409 CK2 0.8784
410 ENG 0.8783
411 EY7 0.8782
412 6J9 0.8782
413 CC5 0.8781
414 4VY 0.8780
415 SLS 0.8780
416 6FZ 0.8777
417 3LJ 0.8774
418 H2B 0.8773
419 Q9P 0.8771
420 L4K 0.8771
421 4CF 0.8771
422 0F3 0.8771
423 BVS 0.8770
424 HWD 0.8770
425 TXW 0.8769
426 MQB 0.8768
427 YI6 0.8768
428 1HR 0.8768
429 M02 0.8767
430 5C1 0.8766
431 K82 0.8766
432 KDG 0.8766
433 Z70 0.8765
434 HNT 0.8765
435 R4E 0.8763
436 TCA 0.8763
437 4MP 0.8762
438 MXD 0.8761
439 M25 0.8758
440 X6W 0.8758
441 MES 0.8753
442 ETV 0.8752
443 PFF 0.8751
444 PYU 0.8751
445 F5C 0.8751
446 RP5 0.8748
447 HSX 0.8746
448 OOG 0.8745
449 6J5 0.8744
450 4BF 0.8744
451 BCU 0.8743
452 7R4 0.8743
453 W29 0.8741
454 PA5 0.8741
455 3CX 0.8741
456 DDU 0.8741
457 CLU 0.8740
458 NYL 0.8735
459 TEF 0.8732
460 EZ1 0.8732
461 HNK 0.8731
462 3UF 0.8729
463 EV3 0.8729
464 22T 0.8728
465 ABF 0.8728
466 RA7 0.8727
467 PO6 0.8727
468 QBM 0.8724
469 HPZ 0.8724
470 DBS 0.8722
471 CWJ 0.8722
472 27L 0.8720
473 RKY 0.8718
474 6L6 0.8717
475 E0O 0.8717
476 54F 0.8716
477 SAF 0.8715
478 LDC 0.8715
479 GAE 0.8715
480 MR1 0.8714
481 BGP 0.8713
482 JXK 0.8711
483 2HC 0.8709
484 94X 0.8709
485 K48 0.8709
486 API 0.8706
487 42J 0.8705
488 4JE 0.8704
489 Q06 0.8704
490 HDI 0.8704
491 R2P 0.8703
492 EXG 0.8699
493 1BW 0.8699
494 LLT 0.8698
495 RE4 0.8694
496 1ER 0.8694
497 F91 0.8692
498 GLP 0.8689
499 GWM 0.8688
500 8WT 0.8688
501 60L 0.8687
502 LL2 0.8686
503 PXP 0.8685
504 PTB 0.8685
505 M29 0.8684
506 PLP PMP 0.8684
507 0J5 0.8683
508 ZSP 0.8681
509 EEK 0.8676
510 A98 0.8675
511 XRX 0.8674
512 A7Q 0.8673
513 0J4 0.8672
514 4YZ 0.8670
515 258 0.8668
516 JYW 0.8664
517 JOV 0.8662
518 2LT 0.8660
519 9F8 0.8659
520 1ZC 0.8656
521 EPE 0.8654
522 WG8 0.8654
523 ICB 0.8652
524 1Q1 0.8650
525 AZY 0.8649
526 KF5 0.8648
527 GVA 0.8646
528 0J2 0.8645
529 9JH 0.8644
530 P2L 0.8644
531 A6P 0.8643
532 EYA 0.8640
533 HJH 0.8639
534 3VR 0.8634
535 0OM 0.8633
536 3N0 0.8632
537 S1D 0.8631
538 SQV 0.8629
539 R9J 0.8627
540 JW8 0.8623
541 KWB 0.8617
542 YTX 0.8615
543 B3U 0.8612
544 9KZ 0.8611
545 NPX 0.8606
546 AEG 0.8606
547 AHN 0.8605
548 JXT 0.8605
549 14W 0.8600
550 PHI 0.8599
551 BZM 0.8596
552 E4P 0.8595
553 JYK 0.8594
554 1Z6 0.8591
555 EAT 0.8590
556 92O 0.8589
557 8ZE 0.8587
558 REG 0.8580
559 F06 0.8575
560 5WS 0.8573
561 2DL 0.8573
562 HFA 0.8568
563 259 0.8566
564 FK8 0.8566
565 WV7 0.8564
566 108 0.8558
567 3D1 0.8555
568 CMU 0.8547
569 L1O 0.8543
570 VBC 0.8541
571 C0V 0.8533
572 DIR 0.8528
573 86L 0.8520
574 MDR 0.8511
575 B61 0.8511
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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