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US20230271937, Example A7-81

E3L030569
Internal ID: BDB030569
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030569/BDB030569.sdf
Basic Properties
Compound ID
E3L030569
Internal ID
BDB030569
Molecular formula
C25H28F4N8O2
Molecular weight
548.545000
Exact mass
548.227135
XLogP
3.1175
TPSA
126.3000
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
SFIZQRWUDZXZQP-UHFFFAOYSA-N
SMILES
NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(c2ncon2)CC1
Aliases
BDBM614925 (preferred) US20230271937, Example A7-81 (source_name) BDBM614925 (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:BDBM614925 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614925 Open - 10.7270/Q2TT4W2H
PubChem CID156496932 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)(c2ncon2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030569/BDB030569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030569/BDB030569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030569/BDB030569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030569/BDB030569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030569/BDB030569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614925 EC50 5.3 nM Very high DOI: 10.7270/Q2TT4W2H 1