Receptor
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HNQ A:255;
B:255;
Valid;
Valid;
none;
none;
Ki = 271.8 uM
190.156 C9 H6 N2 O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HNQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HNQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI8; Ligand: HNQ; 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: 3ai8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3AI8; Ligand: HNQ; 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: 3ai8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback