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BDBM4541

E3L000025
Internal ID: BDB000025
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000025/BDB000025.sdf
Basic Properties
Compound ID
E3L000025
Internal ID
BDB000025
Molecular formula
C31H26FN5O6
Molecular weight
583.576000
Exact mass
583.186712
XLogP
4.4640
TPSA
131.8600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
MHECLZVPWCJHPF-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(Nc4cc5cnn(C6CCOCC6)c5cc4Oc4cccc(F)c4)c3C2=O)C(=O)N1
Aliases
BDBM4541 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((6-(3-fluorophenoxy)-1-(tetrahydro-2H-pyran-4-yl)-1H-indazol-5-yl)amino)isoindoline-1,3-dione (source_name) BDBM4541 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95365 ZBTB7A;FBI1;LRF;ZBTB7;ZNF857A
Zinc finger and BTB domain-containing protein 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4541 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4541 Open - 10.7270/Q24X5DJ6
PubChem CID171554146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(Nc4cc5cnn(C6CCOCC6)c5cc4Oc4cccc(F)c4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000025/BDB000025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000025/BDB000025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000025/BDB000025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000025/BDB000025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000025/BDB000025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Zinc finger and BTB domain-containing protein 7A
O95365
E3 ligase component 		BindingDB:BDBM4541 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1