< Back to small molecule database

US20230271937, Example D5-5-1

E3L030589
Internal ID: BDB030589
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030589/BDB030589.sdf
Basic Properties
Compound ID
E3L030589
Internal ID
BDB030589
Molecular formula
C26H32F2N8O3
Molecular weight
542.591000
Exact mass
542.256543
XLogP
1.0192
TPSA
145.6600
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
KBANFLDCYJBJRN-QFQXNSOFSA-N
SMILES
Cn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)c(F)c2)cn1
Aliases
BDBM614949 (preferred) US20230271937, Example D5-5-1 (source_name) BDBM614949 (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:BDBM614949 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614949 Open - 10.7270/Q2TT4W2H
PubChem CID156496905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)c(F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030589/BDB030589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030589/BDB030589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030589/BDB030589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030589/BDB030589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030589/BDB030589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614949 EC50 5.8 nM Very high DOI: 10.7270/Q2TT4W2H 1