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BDBM50169230

E3L047292
Internal ID: BDB047292
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047292/BDB047292.sdf
Basic Properties
Compound ID
E3L047292
Internal ID
BDB047292
Molecular formula
C23H26ClNO5
Molecular weight
431.916000
Exact mass
431.149951
XLogP
5.5484
TPSA
81.6700
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 360.00000000 nM
3 activity record(s) imported
InChIKey
NIUAMYAEHXOIEB-IBGZPJMESA-N
SMILES
CCCc1c(O[C@H](C(=O)O)c2ccc(C(C)C)cc2)c(Cl)cc2c1oc(=O)n2CC
Aliases
BDBM50169230 (preferred) (S)-(5-Chloro-3-ethyl-2-oxo-7-propyl-2,3-dihydro-benzooxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid (source_name) BDBM50169230 (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:BDBM50169230 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169230 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169230 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11189652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(O[C@H](C(=O)O)c2ccc(C(C)C)cc2)c(Cl)cc2c1oc(=O)n2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047292/BDB047292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047292/BDB047292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047292/BDB047292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047292/BDB047292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047292/BDB047292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169230 IC50 1410 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169230 IC50 520 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169230 EC50 360 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1