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BDBM50557793

E3L060554
Internal ID: BDB060554
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060554/BDB060554.sdf
Basic Properties
Compound ID
E3L060554
Internal ID
BDB060554
Molecular formula
C20H17Cl2NO2
Molecular weight
374.267000
Exact mass
373.063634
XLogP
6.6775
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JMDQFVFDWAYBOU-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
Aliases
BDBM50557793 (preferred) N-[3-chloro-4-(4-chloronaphthalen-1-yl)oxyphenyl]butanamide (source_name) BDBM50557793 (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:BDBM50557793 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557793 Open - 10.1021/acsmedchemlett.1c00100 PMID: 34055231
PubChem CID162648606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060554/BDB060554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060554/BDB060554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060554/BDB060554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060554/BDB060554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060554/BDB060554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557793 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.1c00100
PMID: 34055231 		1