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BDBM50244431

E3L049595
Internal ID: BDB049595
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049595/BDB049595.sdf
Basic Properties
Compound ID
E3L049595
Internal ID
BDB049595
Molecular formula
C22H18ClNO4S
Molecular weight
427.909000
Exact mass
427.064507
XLogP
5.0922
TPSA
76.3700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
AWLRKHVXMRLDGU-UHFFFAOYSA-N
SMILES
O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ccccc2c1
Aliases
BDBM50244431 (preferred) 4-(5-Chloro-1-naphthalen-2-ylsulfonylindol-2-yl)butanoic acid (source_name) BDBM50244431 (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:BDBM50244431 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244431 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID68676826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049595/BDB049595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049595/BDB049595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049595/BDB049595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049595/BDB049595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049595/BDB049595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244431 EC50 35 nM High DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1