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US20240041837, Example 25

E3L032103
Internal ID: BDB032103
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032103/BDB032103.sdf
Basic Properties
Compound ID
E3L032103
Internal ID
BDB032103
Molecular formula
C31H35N7O
Molecular weight
521.669000
Exact mass
521.290309
XLogP
5.4329
TPSA
94.2800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2293.00000000 nM
1 activity record(s) imported
InChIKey
OIGOYHJSBSRMNU-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2cccc(-c3cccc(-c4nnn[nH]4)c3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM649651 (preferred) US20240041837, Example 25 (source_name) BDBM649651 (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:BDBM649651 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649651 Open - 10.7270/Q29K4GFD
PubChem CID76286750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2cccc(-c3cccc(-c4nnn[nH]4)c3)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/BDB032103/BDB032103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032103/BDB032103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032103/BDB032103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032103/BDB032103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032103/BDB032103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649651 IC50 2293 nM Low DOI: 10.7270/Q29K4GFD 1