Receptor
PDB id Resolution Class Description Source Keywords
3bjc 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:877;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
WAN A:901;
 Valid;
 none;
 ic50 = 0.11 uM
397.472 C15 H19 N5 O4 S2 CCCc1...
ZN A:876;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BJC 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3BJC ic50 = 0.11 uM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BJC ic50 = 0.11 uM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BJC ic50 = 0.11 uM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: WAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WAN 1 1
2 VIA 0.475248 0.858696
Similar Ligands (3D)
Ligand no: 1; Ligand: WAN; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NDG GAL 0.8660
2 NAG GAL 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BJC; Ligand: WAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3bjc.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2H 4XU 47.5138
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