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BDBM50144834

E3L046584
Internal ID: BDB046584
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046584/BDB046584.sdf
Basic Properties
Compound ID
E3L046584
Internal ID
BDB046584
Molecular formula
C20H20F3NO3
Molecular weight
379.378000
Exact mass
379.139528
XLogP
4.2887
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 6300.00000000 nM
2 activity record(s) imported
InChIKey
ITPZHTIFMDNXPY-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
Aliases
BDBM50144834 (preferred) 2-[[4-[[4-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (source_name) BDBM50144834 (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:BDBM50144834 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50144834 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144834 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046584/BDB046584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046584/BDB046584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046584/BDB046584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046584/BDB046584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046584/BDB046584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50144834 EC50 7000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144834 EC50 6300 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1