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BDBM50190432

E3L047944
Internal ID: BDB047944
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047944/BDB047944.sdf
Basic Properties
Compound ID
E3L047944
Internal ID
BDB047944
Molecular formula
C20H28ClNO4S2
Molecular weight
446.034000
Exact mass
445.114828
XLogP
4.9085
TPSA
66.8400
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 12300.00000000 nM
1 activity record(s) imported
InChIKey
XPNAZTPQGGWZEY-UHFFFAOYSA-N
SMILES
CN(CCCOc1ccc(CC(=O)O)cc1Cl)C(=O)CCCCC1CCSS1
Aliases
BDBM50190432 (preferred) [3-Chloro-4-(3-{[5-(1,2-dithiolan-3-yl)pentanoyl](methyl)amino}propoxy)phenyl]acetic acid (source_name) BDBM50190432 (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:BDBM50190432 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190432 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID11633700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCOc1ccc(CC(=O)O)cc1Cl)C(=O)CCCCC1CCSS1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047944/BDB047944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047944/BDB047944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047944/BDB047944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047944/BDB047944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047944/BDB047944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190432 EC50 12300 nM Low DOI: 10.1021/jm0510880
PMID: 16821769 		1