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US20230271937, Example D5-10

E3L030597
Internal ID: BDB030597
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030597/BDB030597.sdf
Basic Properties
Compound ID
E3L030597
Internal ID
BDB030597
Molecular formula
C22H28F2N6O3
Molecular weight
462.501000
Exact mass
462.219095
XLogP
0.6187
TPSA
127.8400
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
GSBNXXWJASYILX-JTSKRJEESA-N
SMILES
NC(=O)CN1CC[C@](O)(CNc2ncnc(N(Cc3ccccc3F)C3CC3)c2F)[C@@H](O)C1
Aliases
BDBM614957 (preferred) US20230271937, Example D5-10 (source_name) BDBM614957 (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:BDBM614957 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614957 Open - 10.7270/Q2TT4W2H
PubChem CID156511696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CC[C@](O)(CNc2ncnc(N(Cc3ccccc3F)C3CC3)c2F)[C@@H](O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030597/BDB030597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030597/BDB030597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030597/BDB030597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030597/BDB030597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030597/BDB030597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614957 EC50 >1000 nM Moderate DOI: 10.7270/Q2TT4W2H 1