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BDBM50013729

E3L043787
Internal ID: BDB043787
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043787/BDB043787.sdf
Basic Properties
Compound ID
E3L043787
Internal ID
BDB043787
Molecular formula
C34H42N4O5S
Molecular weight
618.800000
Exact mass
618.287591
XLogP
5.2483
TPSA
112.2900
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
AIRBVWFEAYREHQ-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccccc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM50013729 (preferred) N-(benzenesulfonyl)-2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanamide (source_name) BDBM50013729 (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:BDBM50013729 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50013729 Open - 10.1016/j.bmcl.2014.03.090; 10.1016/j.bmcl.2018.12.045 PMID: 24745969; 30594433
PubChem CID90656431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccccc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043787/BDB043787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043787/BDB043787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043787/BDB043787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043787/BDB043787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043787/BDB043787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50013729 IC50 40 nM High DOI: 10.1016/j.bmcl.2018.12.045
PMID: 30594433 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50013729 IC50 40 nM High DOI: 10.1016/j.bmcl.2014.03.090
PMID: 24745969 		1