Receptor
PDB id Resolution Class Description Source Keywords
5u5t 1.6 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF EED IN COMPLEX WITH H3K27ME3 PEPTIDE AN (BENZO[D][1,3]DIOXOL-4-YLMETHYL)PIPERIDINE-1-CARBOXIMIDAMID HOMO SAPIENS EED FRAGMENT-BASED GENERATION ONCOLOGY TRANSCRIPTION-TRANCOMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF EED BINDERS ALLOSTERICAL INHIBITING THE EPIGENETIC POLYCOMB REPRESSIVE COMPL (PRC2) METHYLTRANSFERASE. J. MED. CHEM. V. 60 415 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
YT3 B:501;
B:502;
 Invalid;
Invalid;
 none;
none;
 submit data
88.906 Y [Y+3]
7W7 B:503;
A:501;
 Valid;
Valid;
 none;
none;
 ic50 = 3.9 uM
261.32 C14 H19 N3 O2 [H]/N...
View in 3D viewer
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: 7W7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7W7 1 1
2 7WD 0.452381 0.783333
Similar Ligands (3D)
Ligand no: 1; Ligand: 7W7; Similar ligands found: 70
No: Ligand Similarity coefficient
1 FLF 0.9227
2 C4F 0.9152
3 3WN 0.9118
4 3WO 0.9118
5 LI4 0.9020
6 9FN 0.8936
7 0OP 0.8927
8 CMG 0.8917
9 XDL XYP 0.8916
10 3L1 0.8908
11 BDJ 0.8894
12 EMU 0.8889
13 4K2 0.8877
14 531 0.8876
15 IAG 0.8852
16 YX0 0.8849
17 M01 0.8841
18 A18 0.8832
19 HHV 0.8830
20 IWH 0.8828
21 BNY 0.8824
22 HVE 0.8823
23 B1T 0.8823
24 12R 0.8818
25 9E3 0.8817
26 HO6 0.8814
27 UN4 0.8813
28 VJJ 0.8806
29 WCU 0.8800
30 7XX 0.8796
31 DGO Z61 0.8793
32 JCQ 0.8793
33 SA0 0.8788
34 50Q 0.8764
35 QC1 0.8761
36 5BX 0.8759
37 MBP 0.8753
38 KHP 0.8752
39 AUY 0.8742
40 CJZ 0.8739
41 EXG 0.8734
42 AX8 0.8733
43 4P8 0.8731
44 H35 0.8729
45 NFL 0.8729
46 ON1 0.8713
47 3IP 0.8695
48 A4V 0.8691
49 LOX XYP 0.8679
50 PNJ 0.8671
51 E2N 0.8670
52 MHD GAL 0.8668
53 GLC GLA 0.8667
54 H5E 0.8665
55 TOP 0.8664
56 X2M 0.8663
57 GLY NIY 0.8659
58 94M 0.8656
59 1ZC 0.8654
60 DS8 0.8648
61 AOD 0.8619
62 XIL 0.8609
63 SCE 0.8579
64 Q5M 0.8573
65 RK4 0.8568
66 M02 0.8566
67 JA3 0.8557
68 7VY 0.8551
69 BMA GLA 0.8529
70 C5Q 0.8511
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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