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2-Methyl-2-phenoxypropanoic acid, 19

E3L001211
Internal ID: BDB001211
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001211/BDB001211.sdf
Basic Properties
Compound ID
E3L001211
Internal ID
BDB001211
Molecular formula
C22H19F3N2O4S
Molecular weight
464.465000
Exact mass
464.101763
XLogP
5.6316
TPSA
88.5200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 9500.00000000 nM
2 activity record(s) imported
InChIKey
MXLBTPCODWDTKF-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM28704 (preferred) 2-Methyl-2-phenoxypropanoic acid, 19 (source_name) BDBM28704 (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:BDBM28704 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28704 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28704 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID16109187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001211/BDB001211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001211/BDB001211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001211/BDB001211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001211/BDB001211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001211/BDB001211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28704 EC50 9500 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28704 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1