< Back to small molecule database

BDBM50472051

E3L057572
Internal ID: BDB057572
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057572/BDB057572.sdf
Basic Properties
Compound ID
E3L057572
Internal ID
BDB057572
Molecular formula
C31H28N4O5
Molecular weight
536.588000
Exact mass
536.205970
XLogP
5.0768
TPSA
117.7900
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 155.00000000 nM
3 activity record(s) imported
InChIKey
GIVAHXDXIGPVBU-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50472051 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid (source_name) BDBM50472051 (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:BDBM50472051 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472051 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10744911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057572/BDB057572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057572/BDB057572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057572/BDB057572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057572/BDB057572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057572/BDB057572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472051 EC50 9333 nM Low DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472051 EC50 724 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472051 Ki 155 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1