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BDBM50643355

E3L064966
Internal ID: BDB064966
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064966/BDB064966.sdf
Basic Properties
Compound ID
E3L064966
Internal ID
BDB064966
Molecular formula
C31H32ClF4N3O2
Molecular weight
590.061000
Exact mass
589.211918
XLogP
9.1602
TPSA
55.7400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 3255.00000000 nM
1 activity record(s) imported
InChIKey
PIFZJFWIWKNCNB-ISOALGDESA-N
SMILES
C/C(=C\CCC1(C)CCc2cc(OCc3ccc(F)cc3)ccc2O1)CC/C=N/Nc1ncc(Cl)cc1C(F)(F)F
Aliases
BDBM50643355 (preferred) 5-chloro-N-[(E)-[(E)-7-[6-[(4-fluorophenyl)methoxy]-2-methyl-3,4-dihydrochromen-2-yl]-4-methylhept-4-enylidene]amino]-3-(trifluoromethyl)pyridin-2-amine (source_name) BDBM50643355 (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:BDBM50643355 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643355 Open - 10.7270/Q2Q244WN PMID: 38185055
PubChem CID170453216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\CCC1(C)CCc2cc(OCc3ccc(F)cc3)ccc2O1)CC/C=N/Nc1ncc(Cl)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064966/BDB064966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064966/BDB064966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064966/BDB064966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064966/BDB064966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064966/BDB064966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50643355 EC50 3255 nM Low DOI: 10.7270/Q2Q244WN
PMID: 38185055 		1