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BDBM50241116

E3L049487
Internal ID: BDB049487
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049487/BDB049487.sdf
Basic Properties
Compound ID
E3L049487
Internal ID
BDB049487
Molecular formula
C19H23ClN2O3S
Molecular weight
394.924000
Exact mass
394.111791
XLogP
3.9390
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 14700.00000000 nM
1 activity record(s) imported
InChIKey
IMPXBWVTYSVBEU-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
Aliases
BDBM50241116 (preferred) 4-(tert-Butyl)-N-[2-chloro-4-(methylsulfonamido)benzyl]benzamide (source_name) BDBM50241116 (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:BDBM50241116 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241116 Open - 10.1021/acs.jmedchem.7b00398 PMID: 28845983
PubChem CID137631891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049487/BDB049487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049487/BDB049487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049487/BDB049487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049487/BDB049487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049487/BDB049487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50241116 EC50 14700 nM Low DOI: 10.1021/acs.jmedchem.7b00398
PMID: 28845983 		1