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BDBM50387185

E3L054762
Internal ID: BDB054762
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054762/BDB054762.sdf
Basic Properties
Compound ID
E3L054762
Internal ID
BDB054762
Molecular formula
C21H18N2O3S
Molecular weight
378.453000
Exact mass
378.103813
XLogP
4.4452
TPSA
64.3500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2223.00000000 nM
1 activity record(s) imported
InChIKey
SWMBLIICWJBQBE-UHFFFAOYSA-N
SMILES
O=C(O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
Aliases
BDBM50387185 (preferred) (2-{[2-(2-naphthyloxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid (source_name) BDBM50387185 (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:BDBM50387185 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387185 Open - 10.1016/j.bmcl.2013.09.010 PMID: 24075729
PubChem CID2772717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054762/BDB054762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054762/BDB054762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054762/BDB054762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054762/BDB054762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054762/BDB054762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50387185 IC50 2223 nM Low DOI: 10.1016/j.bmcl.2013.09.010
PMID: 24075729 		1