Receptor
PDB id Resolution Class Description Source Keywords
6FX0 1.9 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE-BASED DESIGN OF TRIFAROTENE (CD5789), A POTENT AND RAR GAMMA AGONIST FOR THE TREATMENT OF ACNE HOMO SAPIENS RETINOIC LIGAND COMPLEX DRUG DESIGN SELECTIVITY AGONIST PROTEIN
Ref.: STRUCTURE-BASED DESIGN OF TRIFAROTENE (CD5789), A P SELECTIVE RAR GAMMA AGONIST FOR THE TREATMENT OF AC BIOORG. MED. CHEM. LETT. V. 28 1736 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E9T A:501;
Valid;
none;
submit data
398.494 C27 H26 O3 c1cc(...
PG4 A:502;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FX0 1.9 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE-BASED DESIGN OF TRIFAROTENE (CD5789), A POTENT AND RAR GAMMA AGONIST FOR THE TREATMENT OF ACNE HOMO SAPIENS RETINOIC LIGAND COMPLEX DRUG DESIGN SELECTIVITY AGONIST PROTEIN
Ref.: STRUCTURE-BASED DESIGN OF TRIFAROTENE (CD5789), A P SELECTIVE RAR GAMMA AGONIST FOR THE TREATMENT OF AC BIOORG. MED. CHEM. LETT. V. 28 1736 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
3 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
4 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
5 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
6 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
7 2PIN - LEG C15 H20 O CCCCCCc1cc....
8 2LBD - REA C20 H28 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E9T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E9T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E9T; 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 : 6FX0; Ligand: E9T; 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: 6fx0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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