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BDBM50418564

E3L055497
Internal ID: BDB055497
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055497/BDB055497.sdf
Basic Properties
Compound ID
E3L055497
Internal ID
BDB055497
Molecular formula
C32H29N3O5
Molecular weight
535.600000
Exact mass
535.210721
XLogP
5.6818
TPSA
104.9000
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 1.50000000 nM
8 activity record(s) imported
InChIKey
ZZLLEVLMZDJINU-NDEPHWFRSA-N
SMILES
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50418564 (preferred) (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (source_name) BDBM50418564 (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:BDBM50418564 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50418564 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418564 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10186986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055497/BDB055497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055497/BDB055497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055497/BDB055497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055497/BDB055497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055497/BDB055497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50418564 EC50 6457 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50418564 Ki 5920 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418564 EC50 2.6 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418564 EC50 4.4 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418564 Ki 8330 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418564 Ki 112000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418564 Ki 1.5 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1