Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTM A:1;
Valid;
none;
ic50 = 0.02 uM
431.932 C22 H22 Cl N O4 S CCO[C...
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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 46 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 29 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 21 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: CTM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CTM 1 1
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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