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BDBM50188042

E3L047871
Internal ID: BDB047871
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047871/BDB047871.sdf
Basic Properties
Compound ID
E3L047871
Internal ID
BDB047871
Molecular formula
C25H26N2O4
Molecular weight
418.493000
Exact mass
418.189257
XLogP
4.8796
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XAGKAHDCKRCLLG-UHFFFAOYSA-N
SMILES
CCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O
Aliases
BDBM50188042 (preferred) 2-ethoxy-3-(1-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)-1H-indol-4-yl)propanoic acid (source_name) BDBM50188042 (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:BDBM50188042 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188042 Open - 10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem CID10047627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1cccc2c1ccn2CCc1nc(-c2ccccc2)oc1C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047871/BDB047871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047871/BDB047871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047871/BDB047871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047871/BDB047871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047871/BDB047871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188042 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1