Receptor
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH 17) CELLS THROUGH AN INDUC BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA. CHEMMEDCHEM V. 11 207 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
76E B:1501;
A:1487;
Valid;
Valid;
none;
none;
ic50 = 0.04 uM
528.904 C23 H17 Cl F4 N2 O4 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH 17) CELLS THROUGH AN INDUC BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA. CHEMMEDCHEM V. 11 207 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 76E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 76E 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5APK; Ligand: 76E; 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: 5apk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5APK; Ligand: 76E; 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: 5apk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback