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BDBM50148111

E3L046711
Internal ID: BDB046711
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046711/BDB046711.sdf
Basic Properties
Compound ID
E3L046711
Internal ID
BDB046711
Molecular formula
C27H26ClFO6
Molecular weight
500.950000
Exact mass
500.140194
XLogP
6.6777
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4400.00000000 nM
4 activity record(s) imported
InChIKey
OKUQEVHPQXKPCP-MHZLTWQESA-N
SMILES
CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
Aliases
BDBM50148111 (preferred) (S)-7-{3-[2-Chloro-4-(4-fluoro-phenoxy)-phenoxy]-propoxy}-2-ethyl-chroman-2-carboxylic acid (source_name) BDBM50148111 (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:BDBM50148111 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148111 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148111 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID10207242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046711/BDB046711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046711/BDB046711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046711/BDB046711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046711/BDB046711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046711/BDB046711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148111 IC50 >15000 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148111 EC50 6100 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148111 IC50 4400 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148111 EC50 5000 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1