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BDBM50138090

E3L046536
Internal ID: BDB046536
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046536/BDB046536.sdf
Basic Properties
Compound ID
E3L046536
Internal ID
BDB046536
Molecular formula
C25H32N2O7S
Molecular weight
504.605000
Exact mass
504.193022
XLogP
2.9864
TPSA
122.2400
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
35 / 3
Activity summary
EC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
XXCUJNNYVKJWNN-UHFFFAOYSA-N
SMILES
CS(=O)(=O)NCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138090 (preferred) 2-[2-[2-[4-[6-(Methanesulfonamido)hexyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50138090 (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:BDBM50138090 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138090 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11477633 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046536/BDB046536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046536/BDB046536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046536/BDB046536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046536/BDB046536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046536/BDB046536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138090 EC50 >5000 nM Low DOI: 10.1021/jm0301888
PMID: 14695833 		1