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BDBM50039280

E3L044756
Internal ID: BDB044756
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044756/BDB044756.sdf
Basic Properties
Compound ID
E3L044756
Internal ID
BDB044756
Molecular formula
C30H31NO5
Molecular weight
485.580000
Exact mass
485.220223
XLogP
5.3929
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
INGAFLWRLOIMIO-HJHDXWHGSA-N
SMILES
CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50039280 (preferred) 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid (source_name) BDBM50039280 (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:BDBM50039280 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039280 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
PubChem CID118721140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044756/BDB044756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044756/BDB044756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044756/BDB044756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044756/BDB044756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044756/BDB044756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039280 EC50 250 nM Moderate DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1