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BDBM50176612

E3L047488
Internal ID: BDB047488
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047488/BDB047488.sdf
Basic Properties
Compound ID
E3L047488
Internal ID
BDB047488
Molecular formula
C25H26BrNO4
Molecular weight
484.390000
Exact mass
483.104520
XLogP
6.1746
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 181.00000000 nM
2 activity record(s) imported
InChIKey
NTNBMXKREDPFSS-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Br)cc21
Aliases
BDBM50176612 (preferred) 2-(6-bromo-5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176612 (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:BDBM50176612 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176612 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176612 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID12132847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047488/BDB047488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047488/BDB047488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047488/BDB047488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047488/BDB047488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047488/BDB047488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176612 EC50 181 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176612 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1