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BDBM5730

E3L000053
Internal ID: BDB000053
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000053/BDB000053.sdf
Basic Properties
Compound ID
E3L000053
Internal ID
BDB000053
Molecular formula
C24H22N4O5
Molecular weight
446.463000
Exact mass
446.159020
XLogP
2.0488
TPSA
115.8900
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
SDCKZXURVAQREZ-UHFFFAOYSA-N
SMILES
Cc1cc2c(cc1Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N(C)C(=O)CC2
Aliases
BDBM5730 (preferred) 4-((1,6-Dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM5730 (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:BDBM5730 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5730 Open - 10.7270/Q24X5DJ6
PubChem CID171554168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cc1Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N(C)C(=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000053/BDB000053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000053/BDB000053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000053/BDB000053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000053/BDB000053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000053/BDB000053.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:BDBM5730 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1