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BDBM50106963

E3L045900
Internal ID: BDB045900
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045900/BDB045900.sdf
Basic Properties
Compound ID
E3L045900
Internal ID
BDB045900
Molecular formula
C22H24N2O6S
Molecular weight
444.509000
Exact mass
444.135507
XLogP
2.8164
TPSA
118.7300
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 620.00000000 nM
2 activity record(s) imported
InChIKey
DFSWOTWJGYLTOW-FQEVSTJZSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1
Aliases
BDBM50106963 (preferred) (2S)-2-(methanesulfonamido)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50106963 (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:BDBM50106963 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106963 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44335916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045900/BDB045900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045900/BDB045900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045900/BDB045900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045900/BDB045900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045900/BDB045900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106963 EC50 2600 nM Low DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106963 Ki 620 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1