Receptor
PDB id Resolution Class Description Source Keywords
5U6D 1.64 Å NON-ENZYME: OTHER POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: 2-[4-(4-{(3S (DIMETHYLAMINO)-1-[(2-FLUORO-6-METHYLPHENYL)METHYL]PYRROLIDY L}PHENYL)-1H-PYRAZOL-1-YL]ACETAMIDE HOMO SAPIENS WD40 PRC2 PROTEIN BINDING INHIBITOR
Ref.: SAR OF AMINO PYRROLIDINES AS POTENT AND NOVEL PROTEIN-PROTEIN INTERACTION INHIBITORS OF THE PRC2 THROUGH EED BINDING. BIOORG. MED. CHEM. LETT. V. 27 1576 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7XG A:501;
Valid;
none;
Ki = 2.6 nM
435.537 C25 H30 F N5 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U6D 1.64 Å NON-ENZYME: OTHER POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: 2-[4-(4-{(3S (DIMETHYLAMINO)-1-[(2-FLUORO-6-METHYLPHENYL)METHYL]PYRROLIDY L}PHENYL)-1H-PYRAZOL-1-YL]ACETAMIDE HOMO SAPIENS WD40 PRC2 PROTEIN BINDING INHIBITOR
Ref.: SAR OF AMINO PYRROLIDINES AS POTENT AND NOVEL PROTEIN-PROTEIN INTERACTION INHIBITORS OF THE PRC2 THROUGH EED BINDING. BIOORG. MED. CHEM. LETT. V. 27 1576 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7XG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7XG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U6D; Ligand: 7XG; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 5u6d.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TV5 N8E 0.02786 0.40461 2.43902
2 5MWJ EBU 0.00017 0.44531 9.79228
3 5VFC 9BA 0.0006078 0.458 21.2219
4 2OVR SER LEU ILE PRO TPO PRO ASP LYS 0.003402 0.44971 27.3713
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