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BDBM50275921

E3L050702
Internal ID: BDB050702
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050702/BDB050702.sdf
Basic Properties
Compound ID
E3L050702
Internal ID
BDB050702
Molecular formula
C21H17ClO4
Molecular weight
368.816000
Exact mass
368.081537
XLogP
5.2070
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
MSSRKTSVXGKBDH-HXUWFJFHSA-N
SMILES
O=C(O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
Aliases
BDBM50275921 (preferred) (R)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid (source_name) BDBM50275921 (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:BDBM50275921 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50275921 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275921 Open - 10.1016/j.bmc.2008.09.045 PMID: 18835719
PubChem CID44590001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050702/BDB050702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050702/BDB050702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050702/BDB050702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050702/BDB050702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050702/BDB050702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275921 EC50 700 nM Moderate DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50275921 EC50 11300 nM Low DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1