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BDBM50464042

E3L057155
Internal ID: BDB057155
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057155/BDB057155.sdf
Basic Properties
Compound ID
E3L057155
Internal ID
BDB057155
Molecular formula
C36H30O6
Molecular weight
558.630000
Exact mass
558.204239
XLogP
7.1700
TPSA
93.0600
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 5900.00000000 nM
2 activity record(s) imported
InChIKey
IIQJBVKNHBQWHS-HEVIKAOCSA-N
SMILES
O=C(O)[C@H](Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1
Aliases
BDBM50464042 (preferred) (2S)-2-[4-[4-[(2S)-2-carboxy-2-(4-phenylphenoxy)ethyl]phenyl]phenoxy]-3-phenylpropanoic acid (source_name) BDBM50464042 (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:BDBM50464042 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50464042 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464042 Open - 10.1021/acs.jmedchem.8b00835 PMID: 30199253
PubChem CID145985838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057155/BDB057155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057155/BDB057155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057155/BDB057155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057155/BDB057155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057155/BDB057155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50464042 EC50 5900 nM Low DOI: 10.1021/acs.jmedchem.8b00835
PMID: 30199253 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50464042 EC50 9800 nM Low DOI: 10.1021/acs.jmedchem.8b00835
PMID: 30199253 		1