Receptor
PDB id Resolution Class Description Source Keywords
6m8d 2 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH DIOSMETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE DIOSMFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J8D A:501;
 Valid;
 none;
 ic50 = 7.2 uM
300.263 C16 H12 O6 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6M88 1.9 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH MYRICETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE MYRICFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
10 4O4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 4O4E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 4O4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J8D; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 J8D 1 1
2 LU2 0.672131 0.882353
3 AGI 0.622951 0.848485
4 57D 0.622951 0.848485
5 O9Z 0.619048 0.756757
6 O9T 0.619048 0.878788
7 O9Q 0.58209 0.878788
8 6B5 0.514286 0.941176
9 7LU 0.444444 0.763158
10 HUL 0.413333 1
Similar Ligands (3D)
Ligand no: 1; Ligand: J8D; Similar ligands found: 297
No: Ligand Similarity coefficient
1 6JP 0.9803
2 QUE 0.9689
3 NAR 0.9662
4 OSY 0.9590
5 DH2 0.9583
6 SAK 0.9574
7 CWE 0.9569
8 J8G 0.9540
9 6BK 0.9533
10 IRH 0.9525
11 DQH 0.9517
12 MYC 0.9515
13 Q12 0.9501
14 KMP 0.9436
15 OSJ 0.9417
16 H32 0.9415
17 M16 0.9411
18 DFV 0.9405
19 BUX 0.9372
20 F36 0.9357
21 08C 0.9352
22 97K 0.9336
23 MYU 0.9333
24 27F 0.9327
25 91F 0.9327
26 A63 0.9325
27 MRI 0.9318
28 5WW 0.9307
29 KXN 0.9300
30 RGK 0.9297
31 E9L 0.9288
32 NU3 0.9272
33 3JC 0.9272
34 3TI 0.9271
35 7G2 0.9266
36 SZ5 0.9260
37 W8L 0.9259
38 25F 0.9254
39 1UZ 0.9252
40 3F4 0.9251
41 OSD 0.9250
42 H2W 0.9249
43 CDJ 0.9240
44 3WL 0.9236
45 1UT 0.9228
46 HWB 0.9217
47 338 0.9212
48 W2E 0.9207
49 1V8 0.9204
50 1R5 0.9197
51 196 0.9183
52 FSE 0.9174
53 VT3 0.9166
54 1V1 0.9163
55 20D 0.9160
56 M3W 0.9158
57 T5J 0.9155
58 A73 0.9149
59 A64 0.9147
60 NKI 0.9146
61 AV6 0.9142
62 O53 0.9139
63 1V0 0.9132
64 OSG 0.9130
65 6JM 0.9129
66 2ZI 0.9129
67 IY5 0.9125
68 1UR 0.9122
69 31F 0.9121
70 CC6 0.9115
71 8EC 0.9112
72 LZ7 0.9105
73 DFL 0.9093
74 OUA 0.9091
75 BZC 0.9084
76 OUG 0.9074
77 4YF 0.9072
78 907 0.9068
79 XAV 0.9065
80 DDC 0.9055
81 136 0.9049
82 29F 0.9047
83 SGW 0.9034
84 AX1 0.9029
85 B4L 0.9028
86 8E6 0.9024
87 334 0.9023
88 1HP 0.9010
89 AJ4 0.9010
90 8E3 0.8993
91 1K0 0.8992
92 041 0.8987
93 5YA 0.8984
94 J2W 0.8980
95 6QX 0.8979
96 0O7 0.8979
97 7FZ 0.8972
98 4L2 0.8969
99 X2L 0.8967
100 0HV 0.8966
101 3XL 0.8962
102 HCC 0.8952
103 123 0.8946
104 BJ4 0.8945
105 2UV 0.8944
106 9C8 0.8938
107 ECZ 0.8938
108 WLH 0.8938
109 D64 0.8937
110 7FC 0.8934
111 G2V 0.8931
112 INI 0.8929
113 KVN 0.8928
114 DX8 0.8928
115 GN5 0.8926
116 IDZ 0.8925
117 802 0.8923
118 06R 0.8920
119 LI7 0.8912
120 RPB 0.8907
121 1Q4 0.8904
122 JKN 0.8903
123 8M5 0.8900
124 3G5 0.8895
125 2QV 0.8893
126 QS4 0.8892
127 72H 0.8891
128 DN8 0.8884
129 IW6 0.8880
130 797 0.8875
131 X8I 0.8870
132 6DQ 0.8869
133 4AJ 0.8866
134 OT4 0.8865
135 F08 0.8863
136 68C 0.8862
137 6QT 0.8860
138 0H5 0.8860
139 TVC 0.8860
140 3Q1 0.8858
141 3Q0 0.8855
142 B7H 0.8854
143 5NN 0.8852
144 GEN 0.8849
145 1UW 0.8848
146 5LP 0.8846
147 6FX 0.8846
148 Q11 0.8845
149 3GX 0.8841
150 DZ3 0.8836
151 CMG 0.8831
152 4YE 0.8831
153 IYX 0.8830
154 MR4 0.8829
155 OU1 0.8828
156 P34 0.8827
157 Q92 0.8826
158 A45 0.8823
159 5TU 0.8823
160 IIH 0.8820
161 83D 0.8814
162 E98 0.8808
163 BUN 0.8807
164 NPZ 0.8806
165 E92 0.8806
166 AOB 0.8805
167 5EZ 0.8803
168 40N 0.8803
169 MR5 0.8794
170 RNP 0.8790
171 T21 0.8789
172 XZ1 0.8788
173 UAY 0.8788
174 15Q 0.8780
175 STL 0.8778
176 5DE 0.8776
177 TVZ 0.8774
178 EBB 0.8771
179 LMZ 0.8770
180 MHB 0.8767
181 PIT 0.8767
182 MT6 0.8766
183 697 0.8761
184 IZ9 0.8758
185 C17 0.8756
186 6X1 0.8754
187 F40 0.8753
188 36K 0.8752
189 BRY 0.8751
190 79X 0.8751
191 NE2 0.8749
192 PNW 0.8749
193 3WK 0.8747
194 NW1 0.8746
195 CR4 0.8746
196 9CE 0.8746
197 5ZM 0.8745
198 147 0.8743
199 NVS 0.8740
200 DEH 0.8739
201 7L4 0.8739
202 GKW 0.8738
203 A9B 0.8736
204 5XM 0.8736
205 3CA 0.8735
206 2QU 0.8733
207 4K2 0.8733
208 0NJ 0.8733
209 49J 0.8732
210 F38 0.8726
211 IDD 0.8722
212 PCQ 0.8721
213 76P 0.8721
214 TH1 0.8720
215 6H2 0.8720
216 LJ1 0.8717
217 U4J 0.8710
218 IW5 0.8709
219 7EH 0.8708
220 BO1 0.8706
221 0DJ 0.8705
222 L2K 0.8704
223 XYS XYS 0.8701
224 6XC 0.8699
225 S13 0.8699
226 MXM 0.8697
227 0FZ 0.8693
228 LJ2 0.8692
229 SDN 0.8690
230 BMZ 0.8689
231 122 0.8689
232 245 0.8689
233 205 0.8687
234 J2Q 0.8685
235 E6Q 0.8685
236 ZAR 0.8683
237 32F 0.8682
238 E8Z 0.8678
239 WDW 0.8675
240 SLX 0.8675
241 PNJ 0.8675
242 WF4 0.8674
243 NKH 0.8673
244 3MI 0.8671
245 IW3 0.8670
246 AVX 0.8670
247 BER 0.8669
248 4P9 0.8669
249 01I 0.8668
250 S1C 0.8662
251 E7E 0.8660
252 MRE 0.8659
253 UN9 0.8656
254 FJR 0.8656
255 DMB 0.8649
256 F1T 0.8649
257 4ZF 0.8648
258 X8E 0.8647
259 124 0.8647
260 P4L 0.8647
261 AO 0.8647
262 TFX 0.8647
263 121 0.8645
264 KUQ 0.8642
265 WG8 0.8640
266 F13 0.8638
267 69W 0.8635
268 1V4 0.8633
269 F33 0.8632
270 QDR 0.8632
271 NAB 0.8631
272 120 0.8628
273 1VG 0.8627
274 E3U 0.8624
275 IW4 0.8621
276 L43 0.8619
277 QUG 0.8619
278 U14 0.8612
279 BGC BGC 0.8612
280 SNP 0.8611
281 IEE 0.8608
282 BVB 0.8606
283 PIQ 0.8599
284 9M9 0.8595
285 T86 0.8594
286 9B2 0.8587
287 0DF 0.8581
288 ZRL 0.8580
289 C4E 0.8578
290 397 0.8575
291 4CN 0.8567
292 PNG 0.8564
293 2RB 0.8561
294 5B2 0.8552
295 7GK 0.8543
296 UN4 0.8540
297 U13 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6M88; Ligand: MYC; 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: 6m88.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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