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BDBM50093474

E3L045601
Internal ID: BDB045601
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045601/BDB045601.sdf
Basic Properties
Compound ID
E3L045601
Internal ID
BDB045601
Molecular formula
C28H26N2O6
Molecular weight
486.524000
Exact mass
486.179087
XLogP
4.6898
TPSA
114.8000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 155.00000000 nM
1 activity record(s) imported
InChIKey
YHBKSRJCMFFFMB-AKNQKSQZSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccco2)C(=O)O)cc1
Aliases
BDBM50093474 (preferred) (2R)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50093474 (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:BDBM50093474 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093474 Open - 10.1021/jm501155f PMID: 25734377
PubChem CID122179683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccco2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045601/BDB045601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045601/BDB045601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045601/BDB045601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045601/BDB045601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045601/BDB045601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50093474 EC50 155 nM Moderate DOI: 10.1021/jm501155f
PMID: 25734377 		1