< Back to small molecule database

BDBM50263653

E3L050246
Internal ID: BDB050246
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050246/BDB050246.sdf
Basic Properties
Compound ID
E3L050246
Internal ID
BDB050246
Molecular formula
C24H28ClNO4
Molecular weight
429.944000
Exact mass
429.170686
XLogP
4.5403
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 639.00000000 nM
2 activity record(s) imported
InChIKey
SBLZEXLDNURADT-QHCPKHFHSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
Aliases
BDBM50263653 (preferred) (S)-3-(4-(2-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50263653 (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:BDBM50263653 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50263653 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263653 Open - 10.1016/j.bmcl.2008.08.020 PMID: 18771917
PubChem CID25104183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050246/BDB050246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050246/BDB050246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050246/BDB050246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050246/BDB050246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050246/BDB050246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50263653 EC50 1730 nM Low DOI: 10.1016/j.bmcl.2008.08.020
PMID: 18771917 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50263653 EC50 639 nM Moderate DOI: 10.1016/j.bmcl.2008.08.020
PMID: 18771917 		1