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BDBM50190426

E3L047940
Internal ID: BDB047940
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047940/BDB047940.sdf
Basic Properties
Compound ID
E3L047940
Internal ID
BDB047940
Molecular formula
C21H30ClNO4S2
Molecular weight
460.061000
Exact mass
459.130478
XLogP
4.9969
TPSA
55.8400
HBA / HBD
6 / 0
Rotatable bonds
12
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 18490.00000000 nM
1 activity record(s) imported
InChIKey
SMIBYZRCIQDRNX-UHFFFAOYSA-N
SMILES
COC(=O)Cc1ccc(OCCCN(C)C(=O)CCCCC2CCSS2)c(Cl)c1
Aliases
BDBM50190426 (preferred) Methyl [3-chloro-4-(3-{[5-(1,2-dithiolan-3-yl)pentanoyl](methyl)amino}propoxy)phenyl]acetate (source_name) BDBM50190426 (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:BDBM50190426 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190426 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID11568811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cc1ccc(OCCCN(C)C(=O)CCCCC2CCSS2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047940/BDB047940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047940/BDB047940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047940/BDB047940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047940/BDB047940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047940/BDB047940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190426 EC50 18490 nM Low DOI: 10.1021/jm0510880
PMID: 16821769 		1