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BDBM50472024

E3L057545
Internal ID: BDB057545
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057545/BDB057545.sdf
Basic Properties
Compound ID
E3L057545
Internal ID
BDB057545
Molecular formula
C33H31N3O6
Molecular weight
565.626000
Exact mass
565.221286
XLogP
5.6904
TPSA
114.1300
HBA / HBD
8 / 2
Rotatable bonds
13
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 2.30000000 nM
3 activity record(s) imported
InChIKey
IDIPCRWZDQMWNQ-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
Aliases
BDBM50472024 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid (source_name) BDBM50472024 (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:BDBM50472024 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472024 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10840711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057545/BDB057545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057545/BDB057545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057545/BDB057545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057545/BDB057545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057545/BDB057545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472024 EC50 117 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472024 EC50 155 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472024 Ki 2.3 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1