< Back to small molecule database

BDBM50144892

E3L046594
Internal ID: BDB046594
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046594/BDB046594.sdf
Basic Properties
Compound ID
E3L046594
Internal ID
BDB046594
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.2973
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
VPAHYLNIDWFBPW-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50144892 (preferred) 2-[[4-[[4-Methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (source_name) BDBM50144892 (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:BDBM50144892 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144892 Open - 10.1021/acs.jmedchem.5b01239; 10.1021/acs.jmedchem.0c02063 PMID: 26595749; 33620196
PubChem CID127042148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046594/BDB046594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046594/BDB046594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046594/BDB046594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046594/BDB046594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046594/BDB046594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144892 EC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144892 EC50 390 nM Moderate DOI: 10.1021/acs.jmedchem.0c02063
PMID: 33620196 		1