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US11267808, Example 3

E3L024073
Internal ID: BDB024073
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB024073/BDB024073.sdf
Basic Properties
Compound ID
E3L024073
Internal ID
BDB024073
Molecular formula
C19H11ClFN3O
Molecular weight
351.768000
Exact mass
351.057468
XLogP
4.6651
TPSA
65.7800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
UKCGDGKTTVAQOP-UHFFFAOYSA-N
SMILES
N#Cc1ccc(Cl)c(C(=O)Nc2ccnc(-c3ccc(F)cc3)c2)c1
Aliases
BDBM541403 (preferred) US11267808, Example 3 (source_name) BDBM541403 (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:BDBM541403 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM541403 Open - 10.7270/Q2NK3J6T
PubChem CID138683243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(Cl)c(C(=O)Nc2ccnc(-c3ccc(F)cc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024073/BDB024073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024073/BDB024073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024073/BDB024073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024073/BDB024073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024073/BDB024073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM541403 IC50 600 nM Moderate DOI: 10.7270/Q2NK3J6T 1