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BDBM50382063

E3L054598
Internal ID: BDB054598
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054598/BDB054598.sdf
Basic Properties
Compound ID
E3L054598
Internal ID
BDB054598
Molecular formula
C24H21Cl2F3N2O6S
Molecular weight
593.407000
Exact mass
592.044947
XLogP
5.6624
TPSA
103.8200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
EC50 unknown 8.60000000 nM
1 activity record(s) imported
InChIKey
NFBIZSDAEFXMOW-UHFFFAOYSA-N
SMILES
COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
Aliases
BDBM50382063 (preferred) N-(4-chlorophenyl)sulfonyl-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-4-(2-methoxyethoxy)phenyl]propanamide (source_name) BDBM50382063 (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:BDBM50382063 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382063 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68553559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054598/BDB054598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054598/BDB054598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054598/BDB054598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054598/BDB054598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054598/BDB054598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382063 EC50 8.6 nM Very high DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1