Receptor
PDB id Resolution Class Description Source Keywords
6CEC 1.55 Å EC: 3.5.1.98 CRYSTAL STRUCTURE OF FRAGMENT 3-(3-METHOXY-2-QUINOXALINYL)PR ACID BOUND IN THE UBIQUITIN BINDING POCKET OF THE HDAC6 ZIND OMAIN 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...
UNX A:1305;
A:1306;
A:1308;
A:1304;
A:1307;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
n/a X *
EY7 A:1309;
Valid;
none;
ic50 = 45 uM
232.235 C12 H12 N2 O3 COc1c...
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: EY7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EY7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EY7; Similar ligands found: 217
No: Ligand Similarity coefficient
1 EYA 0.9620
2 EYM 0.9541
3 F95 0.9414
4 TWB 0.9358
5 KED 0.9354
6 8RK 0.9285
7 EV2 0.9277
8 9UG 0.9271
9 P9T 0.9248
10 VKE 0.9206
11 CX4 0.9197
12 7M5 0.9194
13 7FF 0.9186
14 7SX 0.9170
15 AVR 0.9165
16 D80 0.9164
17 96R 0.9160
18 JYK 0.9156
19 982 0.9149
20 VYM 0.9146
21 NWD 0.9145
22 YKG 0.9139
23 JXK 0.9124
24 T6Z 0.9119
25 EV3 0.9116
26 C8O 0.9108
27 GTV 0.9101
28 FUJ 0.9098
29 TQU 0.9071
30 M3Q 0.9070
31 NAL 0.9065
32 JYW 0.9055
33 JY2 0.9051
34 C09 0.9042
35 KOM 0.9038
36 AO6 0.9037
37 D87 0.9033
38 2N0 0.9025
39 GNR 0.9016
40 JTF 0.9016
41 SBK 0.9012
42 NLA 0.9006
43 IOP 0.8995
44 EYY 0.8991
45 QMS 0.8979
46 DNC 0.8978
47 TXW 0.8972
48 F52 0.8971
49 96U 0.8965
50 LRI 0.8945
51 96Z 0.8943
52 IQ5 0.8943
53 CLI 0.8942
54 AZY 0.8941
55 M9N 0.8941
56 JYT 0.8940
57 39Z 0.8937
58 6HP 0.8934
59 TRP 0.8926
60 9BF 0.8921
61 0SX 0.8920
62 TNF 0.8915
63 6XC 0.8911
64 M5N 0.8910
65 LZB 0.8906
66 R4E 0.8903
67 LF5 0.8901
68 XG1 0.8900
69 L8J 0.8900
70 S3P 0.8895
71 HLD 0.8891
72 LP8 0.8890
73 A0O 0.8887
74 W22 0.8885
75 JR2 0.8884
76 GT1 0.8874
77 NPL 0.8873
78 5VJ 0.8872
79 8WZ 0.8860
80 EDM 0.8857
81 3N4 0.8857
82 64C 0.8855
83 MYI 0.8855
84 1X8 0.8854
85 CKA 0.8854
86 IBM 0.8851
87 4KL 0.8851
88 MQB 0.8850
89 KM2 0.8847
90 DTR 0.8846
91 SRO 0.8845
92 CSN 0.8843
93 OKM 0.8839
94 790 0.8828
95 5V7 0.8827
96 SYR 0.8825
97 IAC 0.8825
98 7MX 0.8821
99 67X 0.8820
100 JXT 0.8819
101 AC2 0.8818
102 OCZ 0.8815
103 5WN 0.8815
104 BB4 0.8814
105 25O 0.8813
106 JXW 0.8812
107 ITW 0.8811
108 ET0 0.8809
109 G6P 0.8804
110 FWB 0.8803
111 XJE 0.8803
112 GSY 0.8803
113 3SU 0.8802
114 XEN 0.8799
115 30G 0.8798
116 DNF SER 0.8795
117 SER DNF 0.8795
118 R8Y 0.8793
119 772 0.8792
120 28S 0.8790
121 RVE 0.8789
122 2J9 0.8786
123 IOS 0.8782
124 EYJ 0.8782
125 9AP 0.8780
126 I6G 0.8779
127 TSR 0.8777
128 LDR 0.8777
129 7ZC 0.8774
130 MRX 0.8773
131 BOQ 0.8772
132 QVK 0.8772
133 Q5M 0.8770
134 NIY 0.8769
135 CFA 0.8766
136 GG5 0.8763
137 108 0.8760
138 1QP 0.8758
139 TNL 0.8758
140 GO1 0.8754
141 I7A 0.8748
142 BG6 0.8745
143 3E2 0.8744
144 2SX 0.8743
145 XM5 0.8743
146 5PX 0.8740
147 ISJ 0.8738
148 FXH 0.8737
149 EVO 0.8736
150 ASE 0.8735
151 FWD 0.8734
152 8GK 0.8733
153 I46 0.8730
154 MS0 0.8727
155 29B 0.8721
156 X2M 0.8719
157 3EB 0.8718
158 4XY 0.8717
159 SYE 0.8716
160 B61 0.8714
161 8DA 0.8712
162 582 0.8709
163 W8G 0.8705
164 2T4 0.8705
165 60L 0.8701
166 0H5 0.8699
167 535 0.8698
168 4Z9 0.8695
169 X0W 0.8694
170 TDH 0.8693
171 NVU 0.8690
172 JYE 0.8688
173 TRF 0.8686
174 BWD 0.8686
175 5OF 0.8684
176 9F8 0.8684
177 D1G 0.8666
178 583 0.8666
179 1Q4 0.8664
180 IWD 0.8662
181 27K 0.8657
182 6DP 0.8650
183 I59 0.8649
184 THM 0.8646
185 1YE 0.8646
186 ETV 0.8644
187 7M6 0.8640
188 X0T 0.8637
189 8HG 0.8635
190 ZON 0.8627
191 7AP 0.8625
192 35K 0.8617
193 4VS 0.8614
194 KDO 0.8613
195 L32 0.8612
196 X8D 0.8612
197 HWH 0.8596
198 89J 0.8594
199 S0I 0.8592
200 8Y7 0.8591
201 YM6 0.8588
202 64E 0.8587
203 6BL 0.8580
204 2UD 0.8579
205 LLT 0.8578
206 4R1 0.8574
207 T28 0.8571
208 D2G 0.8570
209 KFN 0.8568
210 HA6 0.8567
211 774 0.8565
212 JAK 0.8550
213 78U 0.8547
214 6VD 0.8539
215 MNP 0.8522
216 D07 0.8521
217 4AB 0.8507
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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