< Back to small molecule database

BDBM50346511

E3L053329
Internal ID: BDB053329
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053329/BDB053329.sdf
Basic Properties
Compound ID
E3L053329
Internal ID
BDB053329
Molecular formula
C27H35ClO4
Molecular weight
459.026000
Exact mass
458.222387
XLogP
7.2790
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 1851.00000000 nM
1 activity record(s) imported
InChIKey
NGDLNDXURJLNCZ-HHHXNRCGSA-N
SMILES
CC[C@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
Aliases
BDBM50346511 (preferred) (R)-2-(4-(3-(2-chloro-4-cyclohexylphenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50346511 (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:BDBM50346511 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346511 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID54587162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053329/BDB053329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053329/BDB053329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053329/BDB053329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053329/BDB053329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053329/BDB053329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346511 IC50 1851 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1