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BDBM6774

E3L000072
Internal ID: BDB000072
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000072/BDB000072.sdf
Basic Properties
Compound ID
E3L000072
Internal ID
BDB000072
Molecular formula
C29H24FN5O6
Molecular weight
557.538000
Exact mass
557.171062
XLogP
2.9501
TPSA
138.0100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
NHTDAYYFRFALBC-UHFFFAOYSA-N
SMILES
COc1nccc(-c2cc3c(cc2Nc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)c1F
Aliases
BDBM6774 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-4-((6-(3-fluoro-2-methoxypyridin-4-yl)-1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)amino)isoindoline-1,3-dione (source_name) BDBM6774 (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:BDBM6774 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6774 Open - 10.7270/Q24X5DJ6
PubChem CID171554241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nccc(-c2cc3c(cc2Nc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000072/BDB000072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000072/BDB000072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000072/BDB000072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000072/BDB000072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000072/BDB000072.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:BDBM6774 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1