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US20230271937, Example A7-74

E3L030562
Internal ID: BDB030562
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030562/BDB030562.sdf
Basic Properties
Compound ID
E3L030562
Internal ID
BDB030562
Molecular formula
C26H33FN8O2
Molecular weight
508.602000
Exact mass
508.271051
XLogP
1.7652
TPSA
125.4300
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IDFJEHBJYWEELI-SIKLNZKXSA-N
SMILES
Cn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)cc2)cn1
Aliases
BDBM614918 (preferred) US20230271937, Example A7-74 (source_name) BDBM614918 (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:BDBM614918 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614918 Open - 10.7270/Q2TT4W2H
PubChem CID156511745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030562/BDB030562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030562/BDB030562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030562/BDB030562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030562/BDB030562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030562/BDB030562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614918 EC50 12 nM High DOI: 10.7270/Q2TT4W2H 1