< Back to small molecule database

BDBM50144796

E3L046569
Internal ID: BDB046569
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046569/BDB046569.sdf
Basic Properties
Compound ID
E3L046569
Internal ID
BDB046569
Molecular formula
C20H18F3NO3
Molecular weight
377.362000
Exact mass
377.123878
XLogP
4.5134
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
BLLYPTCHZWPSSC-SDNWHVSQSA-N
SMILES
CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50144796 (preferred) (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid (source_name) BDBM50144796 (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:BDBM50144796 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144796 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127040585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046569/BDB046569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046569/BDB046569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046569/BDB046569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046569/BDB046569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046569/BDB046569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144796 EC50 2200 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1