< Back to small molecule database

US20230271937, Example A7-50

E3L030537
Internal ID: BDB030537
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030537/BDB030537.sdf
Basic Properties
Compound ID
E3L030537
Internal ID
BDB030537
Molecular formula
C24H27F4N7O
Molecular weight
505.520000
Exact mass
505.221321
XLogP
3.3065
TPSA
111.1700
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 8.10000000 nM
1 activity record(s) imported
InChIKey
XJKJIPOJZLXZRM-UHFFFAOYSA-N
SMILES
N#CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(CC(N)=O)CC1
Aliases
BDBM614891 (preferred) US20230271937, Example A7-50 (source_name) BDBM614891 (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:BDBM614891 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614891 Open - 10.7270/Q2TT4W2H
PubChem CID156497115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(CC(N)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030537/BDB030537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030537/BDB030537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030537/BDB030537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030537/BDB030537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030537/BDB030537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614891 EC50 8.1 nM Very high DOI: 10.7270/Q2TT4W2H 1