Receptor
PDB id Resolution Class Description Source Keywords
3g8i 2.2 Å EC: 2.3.1.48 ALEGLITAZAR, A NEW, POTENT, AND BALANCED PPAR ALPHA/GAMMA AGONIST FOR THE TREATMENT OF TYPE II DIABETES HOMO SAPIENS NUCLEAR HORMONE RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATOR DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE ALTERNATIVESPLICING CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: ALEGLITAZAR, A NEW, POTENT, AND BALANCED DUAL PPARALPHA/GAMMA AGONIST FOR THE TREATMENT OF TYPE II DIABETES. BIOORG.MED.CHEM.LETT. V. 19 2468 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RO7 A:1;
 Valid;
 none;
 ic50 = 0.038 uM
437.508 C24 H23 N O5 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FEI 2.4 Å EC: 2.3.1.48 DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARA/G AGONISTS HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATORDNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER
Ref.: DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARALPHA/GAMMA AGONISTS CHEMMEDCHEM V. 4 951 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 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](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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 ic50 = 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 25 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 ic50 = 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 (2D)
Ligand no: 1; Ligand: RO7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RO7 1 1
2 8A7 0.609524 0.790323
3 544 0.4 0.734375
Similar Ligands (3D)
Ligand no: 1; Ligand: RO7; Similar ligands found: 2
No: Ligand Similarity coefficient
1 CTM 0.8819
2 GEV 0.8672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FEI; Ligand: CTM; 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: 3fei.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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