Receptor
PDB id Resolution Class Description Source Keywords
5ZUN 1.35 Å EC: 3.1.1.23 CRYSTAL STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE IN COMPLE COMPOUND 3L HOMO SAPIENS MONOACYLGLYCEROL LIPASE HYDROLASE-INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF PIPERAZINYL PYRROLIDIN-2-ONES AS A NOVEL SERIES OF REVERSIBLE MONOACYLGLYCEROL LIPASE INHIBITORS J. MED. CHEM. V. 61 9205 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:406;
A:405;
A:410;
A:404;
A:403;
A:408;
A:409;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:411;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
PG4 A:402;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
9JX A:401;
 Valid;
 none;
 ic50 = 0.64 nM
466.983 C24 H23 Cl N4 O2 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZUN 1.35 Å EC: 3.1.1.23 CRYSTAL STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE IN COMPLE COMPOUND 3L HOMO SAPIENS MONOACYLGLYCEROL LIPASE HYDROLASE-INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF PIPERAZINYL PYRROLIDIN-2-ONES AS A NOVEL SERIES OF REVERSIBLE MONOACYLGLYCEROL LIPASE INHIBITORS J. MED. CHEM. V. 61 9205 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9JX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9JX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9JX; 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 : 5ZUN; Ligand: 9JX; 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: 5zun.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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