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2-Methyl-2-phenoxypropanoic acid, 27

E3L001214
Internal ID: BDB001214
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001214/BDB001214.sdf
Basic Properties
Compound ID
E3L001214
Internal ID
BDB001214
Molecular formula
C24H23F3N2O4S
Molecular weight
492.519000
Exact mass
492.133063
XLogP
5.6515
TPSA
79.7300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 240.00000000 nM
2 activity record(s) imported
InChIKey
LNPYUCKFDARPOI-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM28707 (preferred) 2-Methyl-2-phenoxypropanoic acid, 27 (source_name) BDBM28707 (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:BDBM28707 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28707 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28707 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID10141305 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)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001214/BDB001214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001214/BDB001214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001214/BDB001214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001214/BDB001214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001214/BDB001214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28707 EC50 240 nM Moderate DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28707 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1