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BDBM161108

E3L007092
Internal ID: BDB007092
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007092/BDB007092.sdf
Basic Properties
Compound ID
E3L007092
Internal ID
BDB007092
Molecular formula
C25H20F2N2O3
Molecular weight
434.442000
Exact mass
434.144199
XLogP
4.5376
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
LNHXUVCYXUBELO-UHFFFAOYSA-N
SMILES
O=C(NCC1COc2ccccc2O1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1
Aliases
BDBM161108 (preferred) 1-[(2,4-difluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)indole-5-carboxamide (source_name) BDBM161108 (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:BDBM161108 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161108 Open - 10.7270/Q2FT8JSW
PubChem CID50904172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1COc2ccccc2O1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007092/BDB007092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007092/BDB007092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007092/BDB007092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007092/BDB007092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007092/BDB007092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161108 IC50 >1000 nM Moderate DOI: 10.7270/Q2FT8JSW 1