< Back to small molecule database

US20230271937, Example A7-80

E3L030568
Internal ID: BDB030568
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030568/BDB030568.sdf
Basic Properties
Compound ID
E3L030568
Internal ID
BDB030568
Molecular formula
C25H29F4N9O
Molecular weight
547.561000
Exact mass
547.243119
XLogP
2.9245
TPSA
128.9500
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
KRBYICVUNYOKQC-UHFFFAOYSA-N
SMILES
NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)C(c2nc[nH]n2)C1
Aliases
BDBM614924 (preferred) US20230271937, Example A7-80 (source_name) BDBM614924 (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:BDBM614924 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614924 Open - 10.7270/Q2TT4W2H
PubChem CID168678324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)C(c2nc[nH]n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030568/BDB030568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030568/BDB030568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030568/BDB030568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030568/BDB030568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030568/BDB030568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614924 EC50 53 nM High DOI: 10.7270/Q2TT4W2H 1