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BDBM50648615

E3L065217
Internal ID: BDB065217
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065217/BDB065217.sdf
Basic Properties
Compound ID
E3L065217
Internal ID
BDB065217
Molecular formula
C25H21NO7
Molecular weight
447.443000
Exact mass
447.131802
XLogP
4.2003
TPSA
107.2300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 1720.00000000 nM
2 activity record(s) imported
InChIKey
KMEHSINIYSBYFT-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC
Aliases
BDBM50648615 (preferred) N-(3,4-dimethoxyphenyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetamide (source_name) BDBM50648615 (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:BDBM50648615 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648615 Open - 10.7270/Q2WM1K5J PMID: 39089002
PubChem CID177379412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065217/BDB065217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065217/BDB065217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065217/BDB065217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065217/BDB065217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065217/BDB065217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648615 IC50 8230 nM Low DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648615 Ki 1720 nM Low DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1