< Back to small molecule database

US20230271937, Example A7-29-2

E3L030520
Internal ID: BDB030520
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030520/BDB030520.sdf
Basic Properties
Compound ID
E3L030520
Internal ID
BDB030520
Molecular formula
C23H30F3N7O2
Molecular weight
493.534000
Exact mass
493.241308
XLogP
1.8714
TPSA
120.5000
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
NQQFRNRWSRZHIH-RDJZCZTQSA-N
SMILES
CC(F)(F)c1ccc(CN(c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)cn1
Aliases
BDBM614871 (preferred) US20230271937, Example A7-29-2 (source_name) BDBM614871 (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:BDBM614871 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614871 Open - 10.7270/Q2TT4W2H
PubChem CID168678313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(F)(F)c1ccc(CN(c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030520/BDB030520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030520/BDB030520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030520/BDB030520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030520/BDB030520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030520/BDB030520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614871 EC50 70 nM High DOI: 10.7270/Q2TT4W2H 1