Receptor
PDB id Resolution Class Description Source Keywords
2Q59 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARGAMMA LBD BOUND TO FULL AGONIST MRL HOMO SAPIENS PROTEIN-LIGAND COMPLEX LIGAND BINDING PROTEIN
Ref.: PARTIAL AGONISTS ACTIVATE PPARGAMMA USING A HELIX 1 INDEPENDENT MECHANISM STRUCTURE V. 15 1258 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
240 A:5001;
B:7001;
Valid;
Valid;
none;
none;
submit data
527.488 C28 H24 F3 N O6 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA PARTIAL AGONIST ACTIVATOR ALTSPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERTRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA. J.MOL.BIOL. V. 386 1301 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
2 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
3 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
4 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
5 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
6 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
7 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
8 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
9 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
10 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
12 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
13 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
4 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
5 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
6 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
7 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
4 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
5 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
6 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
7 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 240; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 240 1 1
2 241 0.643564 1
3 IMN 0.401961 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FUR; Ligand: Z12; 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: 3fur.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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