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BDBM50122343

E3L046134
Internal ID: BDB046134
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046134/BDB046134.sdf
Basic Properties
Compound ID
E3L046134
Internal ID
BDB046134
Molecular formula
C25H27NO4
Molecular weight
405.494000
Exact mass
405.194008
XLogP
4.9359
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 3300.00000000 nM
8 activity record(s) imported
InChIKey
KASBLUIPHVTDNF-DEOSSOPVSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O
Aliases
BDBM50122343 (preferred) (S)-3-[4-(2-Diphenylamino-ethoxy)-phenyl]-2-ethoxy-propionic acid (source_name) BDBM50122343 (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:BDBM50122343 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122343 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122343 Open - 10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8; 10.1007/s00044-011-9818-7 PMID: 12482434
PubChem CID44321517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046134/BDB046134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046134/BDB046134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046134/BDB046134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046134/BDB046134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046134/BDB046134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122343 EC50 4500 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122343 EC50 4500 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122343 EC50 4467 nM Low DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122343 EC50 3300 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122343 EC50 3300 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122343 EC50 3311 nM Low DOI: 10.1007/s00044-011-9818-7 1