Receptor
PDB id Resolution Class Description Source Keywords
5H13 1.9 Å NON-ENZYME: OTHER EED IN COMPLEX WITH PRC2 ALLOSTERIC INHIBITOR EED396 HOMO SAPIENS EED PRC2 INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMP
Ref.: DISCOVERY AND MOLECULAR BASIS OF A DIVERSE SET OF P REPRESSIVE COMPLEX 2 INHIBITORS RECOGNITION BY EED PLOS ONE V. 12 69855 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PR A:502;
Invalid;
none;
submit data
140.908 Pr [Pr+3...
GOL A:501;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
LQA A:503;
Valid;
none;
ic50 = 11.58 uM
429.468 C25 H23 N3 O4 [H]/N...
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: LQA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LQA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LQA; Similar ligands found: 0
No: Ligand Similarity coefficient
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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