< Back to small molecule database

BDBM50472038

E3L057559
Internal ID: BDB057559
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057559/BDB057559.sdf
Basic Properties
Compound ID
E3L057559
Internal ID
BDB057559
Molecular formula
C34H36N2O5
Molecular weight
552.671000
Exact mass
552.262422
XLogP
7.1423
TPSA
101.6600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 15.00000000 nM
3 activity record(s) imported
InChIKey
AZXMOBBALOXQIU-WJOKGBTCSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
Aliases
BDBM50472038 (preferred) (2R)-2-[2-(cyclohexanecarbonyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472038 (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:BDBM50472038 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472038 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10506909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057559/BDB057559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057559/BDB057559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057559/BDB057559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057559/BDB057559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057559/BDB057559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472038 EC50 15 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472038 EC50 372 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472038 Ki 191 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1