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BDBM50144798

E3L046571
Internal ID: BDB046571
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046571/BDB046571.sdf
Basic Properties
Compound ID
E3L046571
Internal ID
BDB046571
Molecular formula
C21H22F3NO3
Molecular weight
393.405000
Exact mass
393.155178
XLogP
4.3771
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
NECJZYLZAOCUBL-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
Aliases
BDBM50144798 (preferred) Ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (source_name) BDBM50144798 (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:BDBM50144798 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144798 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127041821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046571/BDB046571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046571/BDB046571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046571/BDB046571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046571/BDB046571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046571/BDB046571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144798 EC50 8000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1