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BDBM50122337

E3L046128
Internal ID: BDB046128
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046128/BDB046128.sdf
Basic Properties
Compound ID
E3L046128
Internal ID
BDB046128
Molecular formula
C26H25BrO4
Molecular weight
481.386000
Exact mass
480.093621
XLogP
5.9920
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 2200.00000000 nM
6 activity record(s) imported
InChIKey
CJGRPCBFIYJMOR-NHOMFQCRSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
Aliases
BDBM50122337 (preferred) (S)-3-{4-[(Z)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM50122337 (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:BDBM50122337 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122337 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122337 Open - 10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8 PMID: 12482434
PubChem CID44321441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046128/BDB046128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046128/BDB046128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046128/BDB046128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046128/BDB046128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046128/BDB046128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122337 EC50 2200 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122337 EC50 2200 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122337 EC50 4300 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122337 EC50 4300 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1