Receptor
PDB id Resolution Class Description Source Keywords
4UYF 1.6 Å NON-ENZYME: OTHER N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET BBROMODOMAIN
Ref.: THE DISCOVERY OF I-BET726 (GSK1324726A), A POTENT TETRAHYDROQUINOLINE APOA1 UP-REGULATOR AND SELECTIV BROMODOMAIN INHIBITOR. J.MED.CHEM. V. 57 8111 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
73B B:1185;
A:1191;
C:1183;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 4.4 nM
434.915 C25 H23 Cl N2 O3 C[C@H...
EDO C:1182;
A:1190;
B:1184;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1192;
C:1184;
B:1186;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UYF 1.6 Å NON-ENZYME: OTHER N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET BBROMODOMAIN
Ref.: THE DISCOVERY OF I-BET726 (GSK1324726A), A POTENT TETRAHYDROQUINOLINE APOA1 UP-REGULATOR AND SELECTIV BROMODOMAIN INHIBITOR. J.MED.CHEM. V. 57 8111 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 73B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 73B 1 1
2 9S3 0.515789 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: 73B; Similar ligands found: 4
No: Ligand Similarity coefficient
1 7WY 0.9263
2 559 0.8994
3 CQF 0.8983
4 558 0.8900
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4uyf.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 32.4675
2 6AY3 C3J 41.7391
Pocket No.: 2; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4uyf.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 32.4675
2 6AY3 C3J 41.7391
3 6AY3 C3J 41.7391
Pocket No.: 3; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4uyf.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5XXH E0D 49.6241
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