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BDBM50227669

E3L048926
Internal ID: BDB048926
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048926/BDB048926.sdf
Basic Properties
Compound ID
E3L048926
Internal ID
BDB048926
Molecular formula
C23H25F3N2O4S
Molecular weight
482.524000
Exact mass
482.148713
XLogP
5.5617
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
AHHRDMWAAXCONK-QGZVFWFLSA-N
SMILES
CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
Aliases
BDBM50227669 (preferred) (R)-(+)-2-{2-[1-Ethyl-3-(4-trifluoromethoxy-phenyl)-ureido]-indan-5-ylsulfanyl}-2-methyl-propionic acid (source_name) BDBM50227669 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50227669 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50227669 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227669 Open - 10.1016/j.bmcl.2007.10.041 PMID: 18029176
PubChem CID11260214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048926/BDB048926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048926/BDB048926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048926/BDB048926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048926/BDB048926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048926/BDB048926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50227669 EC50 170 nM Moderate DOI: 10.1016/j.bmcl.2007.10.041
PMID: 18029176 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227669 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.10.041
PMID: 18029176 		1