Receptor
PDB id Resolution Class Description Source Keywords
6m8e 2 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH RHAMNETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE RHAMNFLAVONOID 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
J8G A:501;
 Valid;
 none;
 ic50 = 14 uM
316.262 C16 H12 O7 COc1c...
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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: J8G; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 J8G 1 1
2 QUE 0.65 0.882353
3 IRH 0.550725 0.941176
4 MYU 0.546875 0.882353
5 6B5 0.492754 1
6 FSE 0.476923 0.909091
7 6JM 0.469697 0.909091
8 KMP 0.426471 0.852941
9 MYC 0.405797 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: J8G; Similar ligands found: 177
No: Ligand Similarity coefficient
1 DH2 0.9740
2 SAK 0.9627
3 DQH 0.9616
4 LU2 0.9590
5 7LU 0.9588
6 J8D 0.9540
7 NAR 0.9500
8 MRI 0.9455
9 KXN 0.9429
10 O9Z 0.9421
11 6JP 0.9415
12 AGI 0.9394
13 O9T 0.9388
14 CWE 0.9382
15 O9Q 0.9382
16 CC6 0.9369
17 HWB 0.9308
18 DFV 0.9257
19 57D 0.9248
20 3XL 0.9230
21 3WL 0.9230
22 3JC 0.9152
23 Q12 0.9129
24 OUA 0.9096
25 H32 0.9095
26 DDC 0.9095
27 6BK 0.9091
28 0H5 0.9080
29 Q19 0.9076
30 3TI 0.9068
31 6JO 0.9056
32 BUX 0.9053
33 OSY 0.9050
34 P34 0.9049
35 FX5 0.9048
36 OUG 0.9046
37 40N 0.9043
38 AX1 0.9035
39 GKW 0.9033
40 AJ4 0.9022
41 7G2 0.9010
42 HUL 0.9009
43 1R5 0.8979
44 B4L 0.8979
45 BHF 0.8968
46 5DE 0.8960
47 BIT 0.8954
48 4RV 0.8943
49 553 0.8942
50 6XC 0.8935
51 4L6 0.8935
52 DX8 0.8928
53 GQZ 0.8916
54 E9L 0.8915
55 RGK 0.8911
56 GQE 0.8909
57 CDJ 0.8903
58 2RB 0.8901
59 797 0.8895
60 DFL 0.8891
61 NU3 0.8887
62 X8I 0.8884
63 XZ1 0.8882
64 E3U 0.8877
65 K8W 0.8876
66 W8L 0.8873
67 H2W 0.8865
68 97K 0.8864
69 01I 0.8862
70 NKI 0.8862
71 T5J 0.8861
72 BL6 0.8855
73 15Q 0.8852
74 BZC 0.8838
75 DN8 0.8838
76 X8E 0.8837
77 3DE 0.8834
78 1V8 0.8827
79 M16 0.8826
80 20D 0.8817
81 OSJ 0.8817
82 08C 0.8817
83 DTQ 0.8816
84 76P 0.8810
85 YL3 0.8809
86 1Q4 0.8806
87 4YF 0.8803
88 6QT 0.8801
89 OT4 0.8800
90 4BB 0.8797
91 DX7 0.8794
92 1V1 0.8781
93 0SX 0.8780
94 2WF 0.8777
95 196 0.8776
96 2BE 0.8775
97 4L2 0.8773
98 SZ5 0.8773
99 VT3 0.8770
100 69W 0.8767
101 E6Q 0.8762
102 9N2 0.8757
103 25F 0.8756
104 A73 0.8753
105 IYX 0.8750
106 4V9 0.8748
107 499 0.8744
108 5WW 0.8737
109 TVC 0.8734
110 338 0.8732
111 3Q1 0.8731
112 3QI 0.8729
113 BL7 0.8728
114 M3W 0.8723
115 3F4 0.8722
116 SU9 0.8719
117 8E3 0.8711
118 91F 0.8707
119 1K0 0.8707
120 A63 0.8704
121 INR 0.8704
122 BRY 0.8704
123 6QX 0.8703
124 SNJ 0.8702
125 IMK 0.8694
126 BK2 0.8691
127 GOW 0.8690
128 LZ7 0.8680
129 1UT 0.8671
130 BJ4 0.8671
131 FO2 0.8669
132 D64 0.8669
133 43G 0.8666
134 3DL 0.8662
135 YEX 0.8661
136 1UZ 0.8660
137 NPZ 0.8659
138 SGW 0.8658
139 9XZ 0.8656
140 NYJ 0.8656
141 QS4 0.8656
142 6DQ 0.8655
143 5NN 0.8654
144 F36 0.8650
145 YJX 0.8650
146 WUL 0.8648
147 27F 0.8643
148 0O7 0.8638
149 1HP 0.8637
150 LVY 0.8635
151 1V0 0.8635
152 2QV 0.8633
153 LLX 0.8624
154 QUG 0.8619
155 A1H 0.8615
156 123 0.8615
157 VRV 0.8615
158 1UR 0.8613
159 2QU 0.8612
160 OSD 0.8603
161 49J 0.8602
162 7L4 0.8600
163 9ZS 0.8598
164 Q11 0.8596
165 BUN 0.8587
166 AIQ 0.8586
167 147 0.8585
168 D5F 0.8582
169 1AV 0.8581
170 ML2 0.8581
171 OSG 0.8579
172 136 0.8576
173 0RA 0.8556
174 3WN 0.8552
175 3WO 0.8552
176 22T 0.8539
177 RPB 0.8510
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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