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BDBM6128

E3L000056
Internal ID: BDB000056
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000056/BDB000056.sdf
Basic Properties
Compound ID
E3L000056
Internal ID
BDB000056
Molecular formula
C27H24N6O5
Molecular weight
512.526000
Exact mass
512.180818
XLogP
2.1409
TPSA
133.7100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
AXFYFPMXTVZBGD-UHFFFAOYSA-N
SMILES
CN1C(=O)CCc2cc(-c3cnn(C)c3)c(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc21
Aliases
BDBM6128 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((1-methyl-6-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)amino)isoindoline-1,3-dione (source_name) BDBM6128 (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:BDBM6128 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6128 Open - 10.7270/Q24X5DJ6
PubChem CID171554268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc(-c3cnn(C)c3)c(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000056/BDB000056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000056/BDB000056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000056/BDB000056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000056/BDB000056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000056/BDB000056.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:BDBM6128 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1