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BDBM50106962

E3L045899
Internal ID: BDB045899
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045899/BDB045899.sdf
Basic Properties
Compound ID
E3L045899
Internal ID
BDB045899
Molecular formula
C22H24N2O4
Molecular weight
380.444000
Exact mass
380.173607
XLogP
3.4866
TPSA
84.5900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
KHUBFFUIONROOT-FQEVSTJZSA-N
SMILES
CN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50106962 (preferred) (S)-2-Methylamino-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50106962 (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:BDBM50106962 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106962 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44336048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045899/BDB045899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045899/BDB045899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045899/BDB045899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045899/BDB045899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045899/BDB045899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106962 EC50 5000 nM Low DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106962 Ki 2100 nM Low DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1