Receptor
PDB id Resolution Class Description Source Keywords
6SFC 2 Å NON-ENZYME: OTHER EED IN COMPLEX WITH A METHYL-THIAZOLE HOMO SAPIENS METHYLTRANSFERASE EED PRC2 EPIGENETIC H3K27 WD40 INHIBITOR BINDING
Ref.: RAPID IDENTIFICATION OF NOVEL ALLOSTERIC PRC2 INHIB ACS CHEM.BIOL. V. 14 2134 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L9T B:501;
 Valid;
 none;
 Kd = 5.2 uM
328.389 C16 H16 N4 O2 S Cc1c(...
CA A:502;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
L9W A:503;
 Valid;
 none;
 submit data
421.472 C21 H19 N5 O3 S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6W7F 2.2 Å NON-ENZYME: OTHER STRUCTURE OF EED BOUND TO INHIBITOR 5285 HOMO SAPIENS INHIBITOR GENE REGULATION TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: EEDI-5285: AN EXCEPTIONALLY POTENT, EFFICACIOUS, AN ACTIVE SMALL-MOLECULE INHIBITOR OF EMBRYONIC ECTODE DEVELOPMENT. J.MED.CHEM. V. 63 7252 2020
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L9T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L9T 1 1
Ligand no: 2; Ligand: L9W; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L9W 1 1
2 73K 0.574468 0.886076
Similar Ligands (3D)
Ligand no: 1; Ligand: L9T; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BXB 0.8813
2 E23 0.8719
3 MNI 0.8620
4 9M9 0.8612
5 5T7 0.8563
Ligand no: 2; Ligand: L9W; Similar ligands found: 2
No: Ligand Similarity coefficient
1 L9K 0.9579
2 Q3D 0.8863
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6W7F; Ligand: Q3D; 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: 6w7f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6W7F; Ligand: Q3D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6w7f.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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