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BDBM50382060

E3L054595
Internal ID: BDB054595
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054595/BDB054595.sdf
Basic Properties
Compound ID
E3L054595
Internal ID
BDB054595
Molecular formula
C26H31ClF3N3O6S
Molecular weight
606.063000
Exact mass
605.157419
XLogP
5.1161
TPSA
114.9000
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
40 / 3
Activity summary
EC50 unknown 3.40000000 nM
1 activity record(s) imported
InChIKey
VMUKGUNRCWERMX-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382060 (preferred) 3-{2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl}-N-(pentylsulfonyl)propanamide (source_name) BDBM50382060 (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:BDBM50382060 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382060 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68549563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054595/BDB054595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054595/BDB054595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054595/BDB054595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054595/BDB054595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054595/BDB054595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382060 EC50 3.4 nM Very high DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1