Receptor
PDB id Resolution Class Description Source Keywords
5H24 2.5 Å EC: 2.1.1.43 EED IN COMPLEX WITH PRC2 ALLOSTERIC INHIBITOR COMPOUND 8 HOMO SAPIENS EED PRC2 INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMP
Ref.: DISCOVERY OF FIRST-IN-CLASS, POTENT, AND ORALLY BIO EMBRYONIC ECTODERM DEVELOPMENT (EED) INHIBITOR WITH ANTICANCER EFFICACY J. MED. CHEM. V. 60 2215 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LQG B:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
239.233 C12 H9 N5 O c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WUK 2.03 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF EED [G255D] IN COMPLEX WITH EZH2 PEPTID EED226 COMPOUND HOMO SAPIENS EED GENE REGULATION
Ref.: SPLIT LUCIFERASE-BASED BIOSENSORS FOR CHARACTERIZIN BINDERS ANAL. BIOCHEM. V. 522 37 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 5H17 ic50 = 0.89 uM LQE C23 H29 N O2 CN1C[C@H](....
2 5U5T ic50 = 3.9 uM 7W7 C14 H19 N3 O2 [H]/N=C(/N....
3 5H19 ic50 = 0.32 uM LQF C22 H20 N6 O c1ccc(cc1)....
4 5H24 - LQG C12 H9 N5 O c1cc(oc1)C....
5 5GSA Kd = 82.5 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
6 5H14 ic50 = 8.76 uM LQB C20 H20 N4 O2 Cc1cc(n(n1....
7 5U62 ic50 = 1.3 uM 7WD C15 H17 N3 O2 c1cc(c2c(c....
8 5WUK Kd = 14 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
9 5H15 ic50 = 1.57 uM LQD C23 H29 N3 O Cn1cc(c2c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 5H17 ic50 = 0.89 uM LQE C23 H29 N O2 CN1C[C@H](....
2 5U5T ic50 = 3.9 uM 7W7 C14 H19 N3 O2 [H]/N=C(/N....
3 5H19 ic50 = 0.32 uM LQF C22 H20 N6 O c1ccc(cc1)....
4 5H24 - LQG C12 H9 N5 O c1cc(oc1)C....
5 5GSA Kd = 82.5 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
6 5H14 ic50 = 8.76 uM LQB C20 H20 N4 O2 Cc1cc(n(n1....
7 5U62 ic50 = 1.3 uM 7WD C15 H17 N3 O2 c1cc(c2c(c....
8 5WUK Kd = 14 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
9 5H15 ic50 = 1.57 uM LQD C23 H29 N3 O Cn1cc(c2c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5H17 ic50 = 0.89 uM LQE C23 H29 N O2 CN1C[C@H](....
2 5U5T ic50 = 3.9 uM 7W7 C14 H19 N3 O2 [H]/N=C(/N....
3 5H19 ic50 = 0.32 uM LQF C22 H20 N6 O c1ccc(cc1)....
4 5H24 - LQG C12 H9 N5 O c1cc(oc1)C....
5 5GSA Kd = 82.5 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
6 5H14 ic50 = 8.76 uM LQB C20 H20 N4 O2 Cc1cc(n(n1....
7 5U62 ic50 = 1.3 uM 7WD C15 H17 N3 O2 c1cc(c2c(c....
8 5WUK Kd = 14 nM 73K C17 H15 N5 O3 S CS(=O)(=O)....
9 5H15 ic50 = 1.57 uM LQD C23 H29 N3 O Cn1cc(c2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LQG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LQG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LQG; Similar ligands found: 95
No: Ligand Similarity coefficient
1 34L 0.9387
2 EVO 0.9290
3 3AK 0.9232
4 39Z 0.9151
5 0H5 0.9119
6 6XC 0.9077
7 H35 0.9063
8 EMU 0.9028
9 X2M 0.9026
10 ML1 0.9019
11 JHY 0.9006
12 Q9P 0.9002
13 PZB 0.8980
14 8RK 0.8960
15 NPL 0.8957
16 HWH 0.8956
17 ZIP 0.8954
18 ASE 0.8949
19 BC3 0.8934
20 Q5M 0.8928
21 7M2 0.8926
22 TQ3 0.8925
23 AIQ 0.8913
24 2T4 0.8908
25 HA6 0.8906
26 74Z 0.8902
27 ZYW 0.8885
28 ZEA 0.8879
29 3JC 0.8869
30 3M8 0.8868
31 CX4 0.8863
32 A0O 0.8861
33 HHV 0.8858
34 JTF 0.8858
35 64F 0.8857
36 NAR 0.8856
37 9E3 0.8856
38 2UD 0.8845
39 ML2 0.8844
40 NBF 0.8823
41 B4L 0.8815
42 NW1 0.8808
43 WA2 0.8805
44 SCE 0.8783
45 LP8 0.8783
46 1CE 0.8772
47 CMG 0.8772
48 MBP 0.8766
49 VKE 0.8760
50 UN4 0.8757
51 A4V 0.8757
52 AC2 0.8746
53 3TI 0.8746
54 1Q4 0.8744
55 22T 0.8736
56 RB1 0.8730
57 FYJ 0.8729
58 G6P 0.8724
59 QUB 0.8723
60 32V 0.8722
61 BG6 0.8721
62 FUZ 0.8719
63 4MX 0.8715
64 28S 0.8713
65 7VY 0.8706
66 7NU 0.8705
67 NIP 0.8697
68 S0I 0.8695
69 SG6 0.8694
70 CQW 0.8681
71 BZM 0.8672
72 NKI 0.8669
73 M02 0.8668
74 HVE 0.8659
75 PLP 0.8658
76 PE2 0.8652
77 982 0.8641
78 AUY 0.8637
79 GWD 0.8621
80 TWB 0.8617
81 GT1 0.8614
82 UAY 0.8612
83 CRZ 0.8610
84 M1D 0.8603
85 67Y 0.8595
86 3LJ 0.8595
87 6HP 0.8591
88 5WS 0.8582
89 6J5 0.8575
90 RK4 0.8574
91 MUX 0.8571
92 M01 0.8570
93 4R1 0.8564
94 X0T 0.8543
95 MW5 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WUK; Ligand: 73K; 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: 5wuk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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