Receptor
PDB id Resolution Class Description Source Keywords
6BJO 1.75 Å NON-ENZYME: BINDING PICK1 PDZ DOMAIN IN COMPLEX WITH THE SMALL MOLECULE INHIBITO HOMO SAPIENS PICK1 PDZ DOMAIN INHIBITOR COMPLEX LOCK AND CHOP PEPTIDE BIPROTEIN
Ref.: LOCK AND CHOP: A NOVEL METHOD FOR THE GENERATION OF PDZ DOMAIN AND PIPERIDINE-BASED INHIBITOR CO-CRYSTA STRUCTURE. PROTEIN SCI. V. 27 672 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUY A:201;
B:201;
 Valid;
Valid;
 none;
none;
 ic50 = 513 nM
606.548 C29 H40 Br N3 O6 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BJO 1.75 Å NON-ENZYME: BINDING PICK1 PDZ DOMAIN IN COMPLEX WITH THE SMALL MOLECULE INHIBITO HOMO SAPIENS PICK1 PDZ DOMAIN INHIBITOR COMPLEX LOCK AND CHOP PEPTIDE BIPROTEIN
Ref.: LOCK AND CHOP: A NOVEL METHOD FOR THE GENERATION OF PDZ DOMAIN AND PIPERIDINE-BASED INHIBITOR CO-CRYSTA STRUCTURE. PROTEIN SCI. V. 27 672 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6AR4 ic50 = 0.573 uM BQA C26 H28 Br F3 N2 O3 c1ccc(c(c1....
2 6BJO ic50 = 513 nM DUY C29 H40 Br N3 O6 CC(C)(C)OC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6AR4 ic50 = 0.573 uM BQA C26 H28 Br F3 N2 O3 c1ccc(c(c1....
2 6BJO ic50 = 513 nM DUY C29 H40 Br N3 O6 CC(C)(C)OC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6AR4 ic50 = 0.573 uM BQA C26 H28 Br F3 N2 O3 c1ccc(c(c1....
2 6BJO ic50 = 513 nM DUY C29 H40 Br N3 O6 CC(C)(C)OC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DUY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DUY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DUY; 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 : 6BJO; Ligand: DUY; 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: 6bjo.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BJO; Ligand: DUY; 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: 6bjo.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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