Receptor
PDB id Resolution Class Description Source Keywords
3lkj 2.5 Å NON-ENZYME: OTHER SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYOKINE CD40 LIG THROUGH A SUBUNIT FRACTURE MECHANISM HOMO SAPIENS CD40L CD154 TNF-FAMILY CYTOKINE PROTEIN-PROTEIN INTERACTIMEMBRANE CYTOKINE DISEASE MUTATION DISULFIDE BOND GLYCOMEMBRANE PHOSPHOPROTEIN SECRETED SIGNAL-ANCHOR TRANSMEM
Ref.: SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYTOKIN LIGAND THROUGH A SUBUNIT FRACTURE MECHANISM. ACS CHEM.BIOL. V. 6 636 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LKJ C:1;
 Valid;
 none;
 ic50 = 25 uM
905.093 C53 H60 N8 O6 c1ccc...
NAG A:2;
A:3;
B:2;
B:3;
C:2;
C:3;
 Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LKJ 2.5 Å NON-ENZYME: OTHER SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYOKINE CD40 LIG THROUGH A SUBUNIT FRACTURE MECHANISM HOMO SAPIENS CD40L CD154 TNF-FAMILY CYTOKINE PROTEIN-PROTEIN INTERACTIMEMBRANE CYTOKINE DISEASE MUTATION DISULFIDE BOND GLYCOMEMBRANE PHOSPHOPROTEIN SECRETED SIGNAL-ANCHOR TRANSMEM
Ref.: SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYTOKIN LIGAND THROUGH A SUBUNIT FRACTURE MECHANISM. ACS CHEM.BIOL. V. 6 636 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
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 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
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 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LKJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LKJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LKJ; 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 : 3LKJ; Ligand: LKJ; 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: 3lkj.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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