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US20230271937, Example F2-06

E3L030600
Internal ID: BDB030600
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030600/BDB030600.sdf
Basic Properties
Compound ID
E3L030600
Internal ID
BDB030600
Molecular formula
C21H28ClFN6O2
Molecular weight
450.946000
Exact mass
450.194630
XLogP
2.0465
TPSA
107.6100
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
BGMIXOJSLFXIHV-ROFXEPAZSA-N
SMILES
CC(c1ccccc1Cl)N(C)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F
Aliases
BDBM614960 (preferred) US20230271937, Example F2-06 (source_name) BDBM614960 (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:BDBM614960 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614960 Open - 10.7270/Q2TT4W2H
PubChem CID156497020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1Cl)N(C)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030600/BDB030600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030600/BDB030600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030600/BDB030600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030600/BDB030600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030600/BDB030600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614960 EC50 350 nM Moderate DOI: 10.7270/Q2TT4W2H 1