Receptor
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
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...
EYA A:1304;
Valid;
none;
Kd = 1.5 uM
232.235 C12 H12 N2 O3 CN1C(...
UNX A:1305;
Invalid;
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: EYA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EYA 1 1
2 EYM 0.424242 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: EYA; Similar ligands found: 346
No: Ligand Similarity coefficient
1 EY7 0.9620
2 T6Z 0.9430
3 64C 0.9407
4 TQU 0.9387
5 CX4 0.9357
6 3AK 0.9290
7 64E 0.9280
8 96R 0.9240
9 3N4 0.9235
10 6HP 0.9235
11 EV2 0.9230
12 Q5M 0.9228
13 D80 0.9227
14 5OF 0.9226
15 F5C 0.9225
16 VYM 0.9219
17 HWH 0.9215
18 F95 0.9212
19 7FF 0.9193
20 KED 0.9191
21 ITW 0.9188
22 G6P 0.9184
23 TRP 0.9182
24 JYK 0.9178
25 RVE 0.9151
26 ASE 0.9148
27 M3Q 0.9139
28 AO6 0.9129
29 28S 0.9126
30 34L 0.9124
31 R6T 0.9124
32 39Z 0.9121
33 R4E 0.9119
34 QMS 0.9118
35 JTF 0.9107
36 NLA 0.9105
37 IBM 0.9105
38 LP8 0.9103
39 9BF 0.9094
40 EV3 0.9091
41 DTR 0.9087
42 96Z 0.9082
43 2JK 0.9079
44 1QP 0.9066
45 NIY 0.9063
46 4XY 0.9055
47 S3P 0.9055
48 5WN 0.9054
49 M9N 0.9048
50 7I2 0.9045
51 MYI 0.9029
52 EYY 0.9029
53 IOP 0.9028
54 TXW 0.9027
55 DNC 0.9025
56 CSN 0.9021
57 HA6 0.9018
58 790 0.9017
59 774 0.9017
60 9F8 0.9017
61 25O 0.9017
62 6XC 0.9015
63 X0T 0.9014
64 5WS 0.9007
65 3EB 0.9000
66 BB4 0.8998
67 JYW 0.8998
68 P83 0.8996
69 NPA 0.8992
70 XFE 0.8992
71 NWD 0.8991
72 MQB 0.8991
73 SRO 0.8989
74 ML1 0.8989
75 ONZ 0.8988
76 582 0.8987
77 JY2 0.8987
78 OSB 0.8985
79 772 0.8985
80 FSU 0.8985
81 EXR 0.8985
82 YKG 0.8984
83 5V7 0.8980
84 1YE 0.8979
85 FXH 0.8978
86 XG1 0.8971
87 5V6 0.8965
88 ELH 0.8962
89 64F 0.8961
90 0H5 0.8960
91 B23 0.8960
92 TWB 0.8958
93 ZIP 0.8956
94 535 0.8954
95 VKE 0.8953
96 EXG 0.8952
97 PW1 0.8946
98 30G 0.8946
99 FLV 0.8944
100 G1P 0.8942
101 ZME 0.8942
102 AC2 0.8940
103 5WM 0.8939
104 5V5 0.8937
105 9UG 0.8936
106 IAC 0.8935
107 5VJ 0.8934
108 JXK 0.8933
109 7ZC 0.8932
110 1X8 0.8931
111 AJD 0.8928
112 KFN 0.8927
113 ET0 0.8925
114 JXW 0.8922
115 JR2 0.8917
116 28N 0.8916
117 JWW 0.8915
118 2UD 0.8910
119 67X 0.8910
120 P9T 0.8909
121 4R1 0.8907
122 JAK 0.8906
123 55D 0.8904
124 XEN 0.8903
125 A0O 0.8902
126 BG6 0.8901
127 ISJ 0.8901
128 78P 0.8899
129 EVO 0.8898
130 JHY 0.8897
131 R8Y 0.8897
132 8GK 0.8897
133 8WZ 0.8896
134 C9E 0.8893
135 96U 0.8893
136 KOM 0.8893
137 GTV 0.8892
138 6DP 0.8891
139 8RK 0.8889
140 9E3 0.8885
141 2LY 0.8884
142 TSR 0.8883
143 CG8 0.8882
144 B61 0.8881
145 B4L 0.8881
146 7MX 0.8880
147 LI7 0.8876
148 BDI 0.8876
149 4KL 0.8872
150 F91 0.8872
151 4Z9 0.8870
152 H7S 0.8870
153 DYZ 0.8870
154 ZYW 0.8870
155 9AP 0.8869
156 7SX 0.8865
157 CGW 0.8864
158 8XQ 0.8859
159 CPW 0.8858
160 982 0.8853
161 BA5 0.8853
162 I46 0.8853
163 3SU 0.8852
164 108 0.8851
165 W8G 0.8851
166 GRX 0.8848
167 JYT 0.8844
168 1Q4 0.8844
169 8XL 0.8842
170 BK9 0.8842
171 LZ2 0.8838
172 JYE 0.8838
173 54X 0.8837
174 LDR 0.8837
175 OX2 0.8837
176 2J9 0.8836
177 AVR 0.8836
178 536 0.8831
179 NVU 0.8831
180 E7R 0.8831
181 2SX 0.8830
182 I2E 0.8830
183 D87 0.8829
184 ZYV 0.8828
185 7M6 0.8828
186 ZON 0.8827
187 5PX 0.8826
188 KDN 0.8825
189 T28 0.8825
190 NAL 0.8823
191 3IB 0.8822
192 NPL 0.8821
193 57O 0.8821
194 NIP 0.8820
195 NBV 0.8820
196 MUX 0.8818
197 L8J 0.8815
198 OUB 0.8813
199 PVK 0.8813
200 PVQ 0.8810
201 6BL 0.8810
202 SYE 0.8808
203 XM5 0.8807
204 PLP 0.8804
205 I6G 0.8803
206 IPT 0.8803
207 SBK 0.8802
208 531 0.8801
209 MNP 0.8800
210 226 0.8799
211 DK1 0.8799
212 JXT 0.8795
213 FUJ 0.8794
214 2KU 0.8792
215 DTE 0.8792
216 AZY 0.8787
217 FWB 0.8784
218 GNR 0.8783
219 FNA 0.8782
220 HBI 0.8779
221 M5H 0.8777
222 QTS 0.8777
223 3TV 0.8774
224 3B4 0.8774
225 K68 0.8773
226 BIE 0.8773
227 11G 0.8773
228 6J9 0.8770
229 3D8 0.8767
230 YM6 0.8767
231 GSY 0.8765
232 YO5 0.8764
233 5WU 0.8762
234 MUR 0.8759
235 IAG 0.8758
236 2T4 0.8756
237 X8D 0.8756
238 C09 0.8755
239 GNV 0.8753
240 7AP 0.8753
241 8DA 0.8750
242 MS0 0.8749
243 X2M 0.8748
244 LIP 0.8747
245 AOJ 0.8747
246 LF5 0.8746
247 CR1 0.8744
248 PMP 0.8737
249 NBG 0.8737
250 IOS 0.8737
251 MHK 0.8734
252 1U7 0.8733
253 29B 0.8731
254 C4E 0.8729
255 L21 0.8727
256 II4 0.8723
257 ETV 0.8721
258 5JT 0.8721
259 4B0 0.8721
260 EGR 0.8721
261 35K 0.8720
262 S7P 0.8718
263 YIH 0.8718
264 32V 0.8716
265 WA2 0.8713
266 KWB 0.8712
267 5NS 0.8710
268 CRB 0.8708
269 1CE 0.8707
270 F52 0.8705
271 9X5 0.8700
272 FWD 0.8699
273 9UL 0.8698
274 X04 0.8695
275 NFZ 0.8694
276 I7A 0.8690
277 3Y7 0.8685
278 C8O 0.8683
279 22L 0.8680
280 2N0 0.8679
281 EUH 0.8678
282 A1Y 0.8677
283 THM 0.8675
284 CFA 0.8674
285 ALR 0.8672
286 61M 0.8670
287 D1G 0.8668
288 LL1 0.8667
289 14W 0.8666
290 5O5 0.8664
291 3D1 0.8663
292 GG5 0.8662
293 8Y7 0.8654
294 BC3 0.8653
295 LLT 0.8652
296 27K 0.8652
297 JAA 0.8651
298 TRF 0.8648
299 UN4 0.8648
300 MDR 0.8648
301 4VT 0.8648
302 MPU 0.8647
303 B4O 0.8647
304 EXL 0.8644
305 EYJ 0.8640
306 8HG 0.8637
307 7Z9 0.8634
308 I4D 0.8632
309 MPP 0.8629
310 NCV 0.8628
311 3IL 0.8625
312 TDH 0.8625
313 60L 0.8624
314 TLG 0.8622
315 GPM 0.8621
316 0DN 0.8621
317 5OU 0.8621
318 FCW 0.8617
319 5AD 0.8614
320 MYT 0.8612
321 5KN 0.8612
322 I59 0.8609
323 MN QAY 0.8607
324 0Q2 0.8605
325 KDM 0.8602
326 B5A 0.8602
327 B86 0.8602
328 3NM 0.8600
329 49N 0.8596
330 ML2 0.8594
331 4ME 0.8590
332 GA2 0.8588
333 A4G 0.8585
334 56N 0.8583
335 3D3 0.8580
336 0QV 0.8579
337 CCV 0.8577
338 MCY 0.8571
339 0LH 0.8571
340 3GC 0.8562
341 LNN 0.8557
342 4VS 0.8549
343 SBI 0.8541
344 ER6 0.8539
345 OKM 0.8534
346 B52 0.8519
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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