Receptor
PDB id Resolution Class Description Source Keywords
6K0T 1.84 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARGAMMA LIGAND BINDING DOMAIN IN COMP DIBENZOOXEPINE DERIVATIVE COMPOUND-17 HOMO SAPIENS PPARGAMMA LIGAND BINDING DOMAIN PPARG MODULATOR CANCER NPROTEIN
Ref.: DEVELOPMENT OF A NOVEL CLASS OF PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR (PPAR) GAMMA LIGAND ANTICANCER AGENT WITH A UNIQUE BINDING MODE BASED O NON-THIAZOLIDINEDIONE SCAFFOLD. BIOORG.MED.CHEM. V. 27 15122 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTU C:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
528.961 C29 H22 Cl F N4 O3 C/C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6K0T 1.84 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARGAMMA LIGAND BINDING DOMAIN IN COMP DIBENZOOXEPINE DERIVATIVE COMPOUND-17 HOMO SAPIENS PPARGAMMA LIGAND BINDING DOMAIN PPARG MODULATOR CANCER NPROTEIN
Ref.: DEVELOPMENT OF A NOVEL CLASS OF PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR (PPAR) GAMMA LIGAND ANTICANCER AGENT WITH A UNIQUE BINDING MODE BASED O NON-THIAZOLIDINEDIONE SCAFFOLD. BIOORG.MED.CHEM. V. 27 15122 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6K0T - CTU C29 H22 Cl F N4 O3 C/C(=C1/c2....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6K0T - CTU C29 H22 Cl F N4 O3 C/C(=C1/c2....
2 5TWO - 7MV C23 H18 Cl F N2 O c1ccc(cc1)....
3 6FZJ - EDK C30 H29 N3 O4 CN(CCOc1cc....
4 6FZP - EDK C30 H29 N3 O4 CN(CCOc1cc....
5 6FZF - EDK C30 H29 N3 O4 CN(CCOc1cc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
3 6K0T - CTU C29 H22 Cl F N4 O3 C/C(=C1/c2....
4 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
5 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
6 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
7 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
8 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
9 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
10 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CTU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CTU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CTU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 KK4 0.9617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6K0T; Ligand: CTU; 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: 6k0t.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6K0T; Ligand: CTU; 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: 6k0t.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback