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BDBM50472034

E3L057555
Internal ID: BDB057555
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057555/BDB057555.sdf
Basic Properties
Compound ID
E3L057555
Internal ID
BDB057555
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 1.70000000 nM
3 activity record(s) imported
InChIKey
IKODPYRAGXSFPD-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
Aliases
BDBM50472034 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid (source_name) BDBM50472034 (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:BDBM50472034 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472034 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10530998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057555/BDB057555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057555/BDB057555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057555/BDB057555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057555/BDB057555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057555/BDB057555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472034 EC50 38 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472034 EC50 501 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472034 Ki 1.7 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1