< Back to small molecule database

US20230271937, Example A7-78

E3L030566
Internal ID: BDB030566
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030566/BDB030566.sdf
Basic Properties
Compound ID
E3L030566
Internal ID
BDB030566
Molecular formula
C22H28FN7O2
Molecular weight
441.511000
Exact mass
441.228851
XLogP
1.0939
TPSA
131.4000
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
JZUABRDKCYYJAU-ZWKOTPCHSA-N
SMILES
CCN(Cc1ccc(C#N)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
Aliases
BDBM614922 (preferred) US20230271937, Example A7-78 (source_name) BDBM614922 (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:BDBM614922 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614922 Open - 10.7270/Q2TT4W2H
PubChem CID156511734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc(C#N)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/BDB030566/BDB030566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030566/BDB030566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030566/BDB030566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030566/BDB030566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030566/BDB030566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614922 EC50 65 nM High DOI: 10.7270/Q2TT4W2H 1