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BDBM50217866

E3L048824
Internal ID: BDB048824
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048824/BDB048824.sdf
Basic Properties
Compound ID
E3L048824
Internal ID
BDB048824
Molecular formula
C26H29N3O4
Molecular weight
447.535000
Exact mass
447.215806
XLogP
3.8691
TPSA
70.8800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
EC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
HNGMJPXPBDKFKR-UHFFFAOYSA-N
SMILES
C[N+](=O)[c-]1c(C(=O)NC2CC2)c(-c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
Aliases
BDBM50217866 (preferred) BDBM50217866 (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:BDBM50217866 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217866 Open - 10.1016/j.bmcl.2007.06.073 PMID: 17624777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+](=O)[c-]1c(C(=O)NC2CC2)c(-c2ccccc2)c2ccc(OCCN3CCOCC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048824/BDB048824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048824/BDB048824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048824/BDB048824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048824/BDB048824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048824/BDB048824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217866 EC50 20 nM High DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1