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BDBM649648

E3L032100
Internal ID: BDB032100
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032100/BDB032100.sdf
Basic Properties
Compound ID
E3L032100
Internal ID
BDB032100
Molecular formula
C34H39F2N3O4
Molecular weight
591.699000
Exact mass
591.290863
XLogP
6.8279
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
RDWMPGPJUWDUAW-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2cccc(C(F)(F)CCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1CC(=O)O
Aliases
BDBM649648 (preferred) 2-(3'-(3-(1-(4-(tert-Butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1,1-difluoropropyl)-4-ethoxy-[1,1'-biphenyl]-3-yl)acetic acid (source_name) BDBM649648 (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:BDBM649648 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649648 Open - 10.7270/Q29K4GFD
PubChem CID76286455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2cccc(C(F)(F)CCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032100/BDB032100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032100/BDB032100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032100/BDB032100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032100/BDB032100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032100/BDB032100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649648 IC50 64 nM High DOI: 10.7270/Q29K4GFD 1