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BDBM50188020

E3L047849
Internal ID: BDB047849
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047849/BDB047849.sdf
Basic Properties
Compound ID
E3L047849
Internal ID
BDB047849
Molecular formula
C24H24N2O4
Molecular weight
404.466000
Exact mass
404.173607
XLogP
4.6852
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 178.00000000 nM
4 activity record(s) imported
InChIKey
SOUNJDHGUGDNBB-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
Aliases
BDBM50188020 (preferred) 2-ethoxy-3-(1-((5-methyl-2-phenyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid (source_name) BDBM50188020 (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:BDBM50188020 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188020 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188020 Open - 10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem CID10341169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047849/BDB047849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047849/BDB047849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047849/BDB047849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047849/BDB047849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047849/BDB047849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188020 IC50 368 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188020 EC50 840 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188020 IC50 178 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188020 EC50 280 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1