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BDBM50287732

E3L051073
Internal ID: BDB051073
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051073/BDB051073.sdf
Basic Properties
Compound ID
E3L051073
Internal ID
BDB051073
Molecular formula
C20H22N2O5
Molecular weight
370.405000
Exact mass
370.152872
XLogP
2.9851
TPSA
85.0300
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
YQXCPFLBMFHCCM-UHFFFAOYSA-N
SMILES
COC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
Aliases
BDBM50287732 (preferred) 3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (source_name) BDBM50287732 (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:BDBM50287732 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287732 Open - 10.1016/0960-894X(96)00383-6
PubChem CID18794804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051073/BDB051073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051073/BDB051073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051073/BDB051073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051073/BDB051073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051073/BDB051073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50287732 Ki 15 nM High DOI: 10.1016/0960-894X(96)00383-6 1