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BDBM50002860

E3L043126
Internal ID: BDB043126
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043126/BDB043126.sdf
Basic Properties
Compound ID
E3L043126
Internal ID
BDB043126
Molecular formula
C36H35N3O5
Molecular weight
589.692000
Exact mass
589.257671
XLogP
5.6342
TPSA
113.6900
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
VSEHBVQBRHSHRV-LJAQVGFWSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CO)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002860 (preferred) N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-2-hydroxyacetamide (source_name) BDBM50002860 (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:BDBM50002860 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002860 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CO)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043126/BDB043126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043126/BDB043126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043126/BDB043126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043126/BDB043126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043126/BDB043126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002860 Ki 112 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1