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BDBM50000015

E3L043066
Internal ID: BDB043066
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043066/BDB043066.sdf
Basic Properties
Compound ID
E3L043066
Internal ID
BDB043066
Molecular formula
C30H31N3O4
Molecular weight
497.595000
Exact mass
497.231456
XLogP
4.7863
TPSA
94.9200
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 447.00000000 nM
2 activity record(s) imported
InChIKey
YQQOGGKMMZWNAV-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Nc2ccccc2C(O)c2ccccc2)C(=O)O)cc1)c1ccccn1
Aliases
BDBM50000015 (preferred) 2-[2-[Hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (source_name) BDBM50000015 (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:BDBM50000015 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000015 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID44364423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Nc2ccccc2C(O)c2ccccc2)C(=O)O)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043066/BDB043066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043066/BDB043066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043066/BDB043066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043066/BDB043066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043066/BDB043066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000015 EC50 447 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000015 EC50 1318 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1