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BDBM50609393

E3L063033
Internal ID: BDB063033
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063033/BDB063033.sdf
Basic Properties
Compound ID
E3L063033
Internal ID
BDB063033
Molecular formula
C24H22O4S
Molecular weight
406.503000
Exact mass
406.123880
XLogP
5.2092
TPSA
44.7600
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
NALIFVUCAGHUQG-LDADJPATSA-N
SMILES
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCCc1cccs1)C2
Aliases
BDBM50609393 (preferred) (2E)-5,6-dimethoxy-2-[[2-(2-thiophen-2-ylethoxy)phenyl]methylidene]-3H-inden-1-one (source_name) BDBM50609393 (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:BDBM50609393 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609393 Open - 10.7270/Q2QR52BX PMID: 36126323
PubChem CID171344232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCCc1cccs1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063033/BDB063033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063033/BDB063033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063033/BDB063033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063033/BDB063033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063033/BDB063033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50609393 IC50 620 nM Moderate DOI: 10.7270/Q2QR52BX
PMID: 36126323 		1