Receptor
PDB id Resolution Class Description Source Keywords
5U62 1.9 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF EED IN COMPLEX WITH H3K27ME3 PEPTIDE AN (BENZO[D][1,3]DIOXOL-4-YLMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[A ]PYRIDIN-3-AMINE 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 A:502;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
88.906 Y [Y+3]
GOL A:501;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
7WD B:501;
A:504;
 Valid;
Valid;
 none;
none;
 ic50 = 1.3 uM
271.314 C15 H17 N3 O2 c1cc(...
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: 7WD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7WD 1 1
2 7W7 0.452381 0.783333
Similar Ligands (3D)
Ligand no: 1; Ligand: 7WD; Similar ligands found: 122
No: Ligand Similarity coefficient
1 C4F 0.9384
2 LI4 0.9311
3 JCQ 0.9261
4 OAG 0.9246
5 8MF 0.9244
6 0QX 0.9171
7 EMU 0.9122
8 WCU 0.9105
9 JE7 0.9072
10 50Q 0.9046
11 ON1 0.9044
12 FLF 0.9020
13 P1Y 0.9017
14 5R9 0.9003
15 F91 0.9000
16 DMB 0.9000
17 AX8 0.8995
18 QC1 0.8986
19 7ZO 0.8985
20 3TI 0.8980
21 UN4 0.8972
22 A18 0.8946
23 SCE 0.8944
24 GLC GLA 0.8936
25 BGC GLA 0.8936
26 NOJ BGC 0.8929
27 IM4 0.8921
28 M62 0.8919
29 KUP 0.8918
30 94M 0.8917
31 PU2 0.8894
32 CMG 0.8891
33 C5Q 0.8889
34 5AV 0.8885
35 9FN 0.8884
36 TCT 0.8881
37 KTM 0.8873
38 CJZ 0.8869
39 1OX 0.8855
40 NAR 0.8846
41 4YE 0.8841
42 9ME 0.8817
43 IMV 0.8816
44 5F4 0.8815
45 CHJ 0.8810
46 CHV 0.8810
47 9RK 0.8809
48 7VV 0.8806
49 PZX 0.8799
50 DIH 0.8798
51 ZZ1 GAL 0.8791
52 2L1 0.8789
53 MXA 0.8788
54 8WW 0.8778
55 EXG 0.8777
56 EX7 0.8775
57 EXP 0.8772
58 6NJ 0.8771
59 DE7 0.8762
60 GLC BGC 0.8758
61 FL9 0.8751
62 51P 0.8743
63 JNW 0.8740
64 3IP 0.8740
65 MF5 0.8736
66 5F7 0.8730
67 MCV 0.8730
68 YX0 0.8723
69 TOP 0.8714
70 4VT 0.8713
71 48I 0.8711
72 MGI 0.8710
73 PNA 0.8710
74 AUY 0.8709
75 TCW 0.8709
76 IWH 0.8708
77 MBY 0.8706
78 XDI 0.8698
79 H5E 0.8698
80 VXP 0.8698
81 VJJ 0.8691
82 B1T 0.8683
83 BZM 0.8679
84 DGO Z61 0.8678
85 6IP 0.8677
86 G8V 0.8677
87 PNG 0.8675
88 PNW 0.8675
89 H35 0.8675
90 LVB 0.8674
91 PNJ 0.8672
92 GLC IBZ 0.8663
93 M77 0.8656
94 IM5 0.8655
95 0OP 0.8655
96 H8B 0.8654
97 AGV 0.8652
98 TYP 0.8652
99 HN2 0.8643
100 JMQ 0.8637
101 4P8 0.8634
102 100 0.8633
103 NKI 0.8632
104 0OM 0.8630
105 GLA GAL 0.8623
106 KHP 0.8621
107 GZT 0.8620
108 IAG 0.8611
109 HHV 0.8598
110 5TF 0.8592
111 R75 0.8591
112 CBJ 0.8589
113 C3G 0.8588
114 2SN 0.8585
115 147 0.8579
116 5RU 0.8576
117 RNK 0.8551
118 4TX 0.8550
119 4EU 0.8544
120 BK1 0.8544
121 GN5 0.8529
122 1ZC 0.8514
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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