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BDBM50191606

E3L047973
Internal ID: BDB047973
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047973/BDB047973.sdf
Basic Properties
Compound ID
E3L047973
Internal ID
BDB047973
Molecular formula
C19H17NO4
Molecular weight
323.348000
Exact mass
323.115758
XLogP
3.8813
TPSA
64.9600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
KZPPYGGDADUBNS-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1N=O
Aliases
BDBM50191606 (preferred) ethyl 6-methoxy-1-nitroso-3-phenyl-1H-indene-2-carboxylate (source_name) BDBM50191606 (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:BDBM50191606 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191606 Open - 10.1021/jm060389m; 10.1016/j.bmcl.2007.06.073 PMID: 16854085; 17624777
PubChem CID90954714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1N=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047973/BDB047973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047973/BDB047973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047973/BDB047973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047973/BDB047973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047973/BDB047973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191606 EC50 >10000 nM Low DOI: 10.1021/jm060389m
PMID: 16854085 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191606 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1