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BDBM649649

E3L032101
Internal ID: BDB032101
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032101/BDB032101.sdf
Basic Properties
Compound ID
E3L032101
Internal ID
BDB032101
Molecular formula
C35H37F2N5O3S
Molecular weight
645.776000
Exact mass
645.258517
XLogP
6.9979
TPSA
98.8800
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 659.00000000 nM
1 activity record(s) imported
InChIKey
CZCLZYDBEIUSRG-UHFFFAOYSA-N
SMILES
CCn1c(CCC(F)(F)c2cccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM649649 (preferred) N-(6-(3-(3-(1-(4-(tert-Butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1,1-difluoropropyl)phenyl)pyridin-3-yl)benzenesulfonamide (source_name) BDBM649649 (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:BDBM649649 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649649 Open - 10.7270/Q29K4GFD
PubChem CID76286456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCC(F)(F)c2cccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032101/BDB032101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032101/BDB032101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032101/BDB032101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032101/BDB032101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032101/BDB032101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649649 IC50 659 nM Moderate DOI: 10.7270/Q29K4GFD 1