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BDBM50450237

E3L056777
Internal ID: BDB056777
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056777/BDB056777.sdf
Basic Properties
Compound ID
E3L056777
Internal ID
BDB056777
Molecular formula
C30H26FNO7
Molecular weight
531.536000
Exact mass
531.169330
XLogP
4.7033
TPSA
122.1600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BOMGJYPXXOXOEC-SSEXGKCCSA-N
SMILES
CCc1ccc2ccc(F)cc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50450237 (preferred) (9aS)-8-Acetyl-N-[(2-ethyl-7-fluoro-1-naphthyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide (source_name) BDBM50450237 (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:BDBM50450237 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450237 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID16064438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc2ccc(F)cc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056777/BDB056777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056777/BDB056777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056777/BDB056777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056777/BDB056777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056777/BDB056777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450237 EC50 12 nM High DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1