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US11261170, Example 18

E3L024067
Internal ID: BDB024067
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB024067/BDB024067.sdf
Basic Properties
Compound ID
E3L024067
Internal ID
BDB024067
Molecular formula
C25H24ClNO5
Molecular weight
453.922000
Exact mass
453.134301
XLogP
5.6517
TPSA
85.7200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 8.62000000 nM
1 activity record(s) imported
InChIKey
OTCMREOHAADUBD-RMKNXTFCSA-N
SMILES
COc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c(Cl)nc2c1
Aliases
BDBM539994 (preferred) US11261170, Example 18 (source_name) BDBM539994 (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:BDBM539994 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM539994 Open - 10.7270/Q26H4MMP
PubChem CID142599785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c(Cl)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024067/BDB024067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024067/BDB024067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024067/BDB024067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024067/BDB024067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024067/BDB024067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM539994 EC50 8.62 nM Very high DOI: 10.7270/Q26H4MMP 1