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BDBM50495094

E3L057729
Internal ID: BDB057729
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057729/BDB057729.sdf
Basic Properties
Compound ID
E3L057729
Internal ID
BDB057729
Molecular formula
C23H27BrO4
Molecular weight
447.369000
Exact mass
446.109271
XLogP
5.7991
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 19.00000000 nM
4 activity record(s) imported
InChIKey
JCHHFNRLYJILLG-UHFFFAOYSA-N
SMILES
COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
Aliases
BDBM50495094 (preferred) 2-[4-[2-[(4-Bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50495094 (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:BDBM50495094 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495094 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495094 Open - 10.1021/ml400413c PMID: 24900619
PubChem CID71616170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057729/BDB057729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057729/BDB057729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057729/BDB057729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057729/BDB057729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057729/BDB057729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50495094 EC50 239 nM Moderate DOI: 10.1021/ml400413c
PMID: 24900619 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50495094 EC50 19 nM High DOI: 10.1021/ml400413c
PMID: 24900619 		2 source records