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US20230271937, Example A7-73

E3L030561
Internal ID: BDB030561
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030561/BDB030561.sdf
Basic Properties
Compound ID
E3L030561
Internal ID
BDB030561
Molecular formula
C26H35FN8O3
Molecular weight
526.617000
Exact mass
526.281615
XLogP
1.0780
TPSA
145.6600
HBA / HBD
9 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
IYJZKSZWSBBKPV-RBBKRZOGSA-N
SMILES
CCN(Cc1ccc(-c2cnn(CCO)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
Aliases
BDBM614917 (preferred) US20230271937, Example A7-73 (source_name) BDBM614917 (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:BDBM614917 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614917 Open - 10.7270/Q2TT4W2H
PubChem CID156511786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc(-c2cnn(CCO)c2)cc1)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/BDB030561/BDB030561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030561/BDB030561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030561/BDB030561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030561/BDB030561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030561/BDB030561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614917 EC50 99 nM High DOI: 10.7270/Q2TT4W2H 1