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US11267808, Example 9

E3L024078
Internal ID: BDB024078
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB024078/BDB024078.sdf
Basic Properties
Compound ID
E3L024078
Internal ID
BDB024078
Molecular formula
C18H11FN4O
Molecular weight
318.311000
Exact mass
318.091689
XLogP
3.4067
TPSA
78.6700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
UDJPLVJATJOOFA-UHFFFAOYSA-N
SMILES
N#Cc1ccc(F)c(C(=O)Nc2ccc(-c3cccnc3)nc2)c1
Aliases
BDBM541408 (preferred) US11267808, Example 9 (source_name) BDBM541408 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM541408 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM541408 Open - 10.7270/Q2NK3J6T
PubChem CID138683220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(F)c(C(=O)Nc2ccc(-c3cccnc3)nc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024078/BDB024078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024078/BDB024078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024078/BDB024078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024078/BDB024078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024078/BDB024078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM541408 IC50 <200 nM Uncertain DOI: 10.7270/Q2NK3J6T 1