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BDBM50391056

E3L054929
Internal ID: BDB054929
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054929/BDB054929.sdf
Basic Properties
Compound ID
E3L054929
Internal ID
BDB054929
Molecular formula
C30H42N2O4S
Molecular weight
526.743000
Exact mass
526.286529
XLogP
7.4777
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
ANZROICTIIFGKZ-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1
Aliases
BDBM50391056 (preferred) 2-[4-[2-[4-Cyclohexylbutyl-[(4-methoxyphenyl)carbamoyl]amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid (source_name) BDBM50391056 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50391056 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391056 Open - 10.1016/j.bmcl.2012.08.010 PMID: 22939697
PubChem CID70689089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054929/BDB054929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054929/BDB054929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054929/BDB054929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054929/BDB054929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054929/BDB054929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50391056 IC50 0.28 nM Very high DOI: 10.1016/j.bmcl.2012.08.010
PMID: 22939697 		1