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BDBM50472022

E3L057543
Internal ID: BDB057543
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057543/BDB057543.sdf
Basic Properties
Compound ID
E3L057543
Internal ID
BDB057543
Molecular formula
C37H37N3O5
Molecular weight
603.719000
Exact mass
603.273321
XLogP
6.6719
TPSA
104.9000
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
45 / 5
Activity summary
EC50 unknown 417.00000000 nM
3 activity record(s) imported
InChIKey
XQLNYDBVDXBJPE-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1
Aliases
BDBM50472022 (preferred) 2-[2-[3-[(Dimethylamino)methyl]benzoyl]anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472022 (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:BDBM50472022 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472022 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID21700480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057543/BDB057543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057543/BDB057543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057543/BDB057543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057543/BDB057543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057543/BDB057543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472022 EC50 1175 nM Low DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472022 EC50 417 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472022 Ki 1148 nM Low DOI: 10.1021/jm980414r
PMID: 9836622 		1