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BDBM50107543

E3L045909
Internal ID: BDB045909
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045909/BDB045909.sdf
Basic Properties
Compound ID
E3L045909
Internal ID
BDB045909
Molecular formula
C20H20F3NO4
Molecular weight
395.377000
Exact mass
395.134443
XLogP
4.0513
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 2200.00000000 nM
4 activity record(s) imported
InChIKey
GDVKJUMHVJMEDN-UHFFFAOYSA-N
SMILES
COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
Aliases
BDBM50107543 (preferred) 4-[4-Methoxy-3-(4-trifluoromethyl-benzylcarbamoyl)-phenyl]-butyric acid (source_name) BDBM50107543 (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:BDBM50107543 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50107543 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50107543 Open - 10.1016/s0960-894x(01)00672-2; 10.1021/jm0205144 PMID: 11738577; 12904063
PubChem CID11811337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045909/BDB045909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045909/BDB045909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045909/BDB045909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045909/BDB045909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045909/BDB045909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50107543 EC50 2200 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50107543 EC50 2200 nM Low DOI: 10.1016/s0960-894x(01)00672-2
PMID: 11738577 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50107543 EC50 3000 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50107543 EC50 3000 nM Low DOI: 10.1016/s0960-894x(01)00672-2
PMID: 11738577 		1