Receptor
PDB id Resolution Class Description Source Keywords
2az5 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF TNF-ALPHA WITH A SMALL MOLECULE INHIBIT HOMO SAPIENS TNF-ALPHA TRIMER DISRUPTION BY BINDING OF A SMALL MOLECULE ICYTOKINE
Ref.: SMALL-MOLECULE INHIBITION OF TNF-ALPHA. SCIENCE V. 310 1022 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
307 A:1;
C:2;
 Valid;
Valid;
 none;
none;
 ic50 = 22 uM
547.611 C32 H32 F3 N3 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7JRA 2.1 Å NON-ENZYME: IMMUNE HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-CHLORO-4-{[(1R)-1-(2 FLUOROPHENYL)ETHYL]AMINO}QUINOLIN-6-YL)PYRIMIDIN-2-YL]PROPA HOMO SAPIENS TUMOR NECROSIS FACTOR ALPHA TNF ASYMMETRIC PROTEIN-PROTEIINTERACTION INHIBITOR INHIBITOR CYTOKINE LYMPHOKINE
Ref.: BIOLOGIC-LIKE IN VIVO EFFICACY WITH SMALL MOLECULE INHIBITORS OF TNF ALPHA IDENTIFIED USING SCAFFOLD H AND STRUCTURE-BASED DRUG DESIGN APPROACHES. J.MED.CHEM. V. 63 15050 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 307; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 307 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 307; 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 : 7JRA; Ligand: VGY; 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: 7jra.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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