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BDBM50004750

E3L043248
Internal ID: BDB043248
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043248/BDB043248.sdf
Basic Properties
Compound ID
E3L043248
Internal ID
BDB043248
Molecular formula
C29H27NO7
Molecular weight
501.535000
Exact mass
501.178752
XLogP
4.5730
TPSA
119.0900
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 0.71000000 nM
4 activity record(s) imported
InChIKey
LDUYGALTOGKKFB-LJAQVGFWSA-N
SMILES
COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50004750 (preferred) (2S)-2-hydroxy-2-(2-methoxycarbonylphenyl)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50004750 (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:BDBM50004750 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50004750 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004750 Open - 10.1007/s00044-012-0003-4
PubChem CID76330830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043248/BDB043248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043248/BDB043248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043248/BDB043248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043248/BDB043248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043248/BDB043248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50004750 EC50 3500 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50004750 EC50 0.71 nM Very high DOI: 10.1007/s00044-012-0003-4 2 source records