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BDBM7009

E3L000082
Internal ID: BDB000082
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000082/BDB000082.sdf
Basic Properties
Compound ID
E3L000082
Internal ID
BDB000082
Molecular formula
C27H23N3O5
Molecular weight
469.497000
Exact mass
469.163771
XLogP
3.8005
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
CTENSBJSDDGNNW-UHFFFAOYSA-N
SMILES
CC1(N2C(=O)c3cccc(Nc4cccc(COc5ccccc5)c4)c3C2=O)CCC(=O)NC1=O
Aliases
BDBM7009 (preferred) 2-(3-Methyl-2,6-dioxopiperidin-3-yl)-4-((3-(phenoxymethyl)phenyl)amino)isoindoline-1,3-dione (source_name) BDBM7009 (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:BDBM7009 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7009 Open - 10.7270/Q24X5DJ6
PubChem CID171554293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(N2C(=O)c3cccc(Nc4cccc(COc5ccccc5)c4)c3C2=O)CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000082/BDB000082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000082/BDB000082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000082/BDB000082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000082/BDB000082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000082/BDB000082.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:BDBM7009 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1