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BDBM28723

E3L001230
Internal ID: BDB001230
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001230/BDB001230.sdf
Basic Properties
Compound ID
E3L001230
Internal ID
BDB001230
Molecular formula
C23H18F6N2O4S
Molecular weight
532.462000
Exact mass
532.089147
XLogP
6.0197
TPSA
88.5200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
HCSJCPSQGSDDFT-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
Aliases
BDBM28723 (preferred) 2-Methyl-2-[4-({[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid (source_name) BDBM28723 (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:BDBM28723 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28723 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28723 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID10280116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001230/BDB001230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001230/BDB001230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001230/BDB001230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001230/BDB001230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001230/BDB001230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28723 EC50 4 nM Very high DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28723 EC50 730 nM Moderate DOI: 10.1021/jm058056x
PMID: 17243659 		1