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BDBM50615458

E3L063255
Internal ID: BDB063255
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063255/BDB063255.sdf
Basic Properties
Compound ID
E3L063255
Internal ID
BDB063255
Molecular formula
C28H25N3O3S
Molecular weight
483.593000
Exact mass
483.161663
XLogP
5.8112
TPSA
73.2100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
CDSVYHLVHOHWFP-AIMXQVSHSA-N
SMILES
CN(C)c1ccc(/C=C/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
Aliases
BDBM50615458 (preferred) BDBM50615458 (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:BDBM50615458 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615458 Open - 10.7270/Q2HX1HX8 PMID: 28987611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(/C=C/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063255/BDB063255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063255/BDB063255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063255/BDB063255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063255/BDB063255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063255/BDB063255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615458 EC50 44 nM High DOI: 10.7270/Q2HX1HX8
PMID: 28987611 		1