< Back to small molecule database

BDBM50382084

E3L054619
Internal ID: BDB054619
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054619/BDB054619.sdf
Basic Properties
Compound ID
E3L054619
Internal ID
BDB054619
Molecular formula
C23H28ClF3N2O5
Molecular weight
504.933000
Exact mass
504.163884
XLogP
6.0302
TPSA
78.9100
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
34 / 2
Activity summary
EC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
KIGHNTNKIXEASO-UHFFFAOYSA-N
SMILES
CCCCOC(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382084 (preferred) butyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]carbamate (source_name) BDBM50382084 (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:BDBM50382084 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382084 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID70689734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOC(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054619/BDB054619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054619/BDB054619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054619/BDB054619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054619/BDB054619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054619/BDB054619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382084 EC50 38 nM High DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1