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BDBM5276

E3L000043
Internal ID: BDB000043
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000043/BDB000043.sdf
Basic Properties
Compound ID
E3L000043
Internal ID
BDB000043
Molecular formula
C28H24N6O4
Molecular weight
508.538000
Exact mass
508.185903
XLogP
3.3969
TPSA
126.2900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
NEHSHIVSPLRWLA-UHFFFAOYSA-N
SMILES
Cc1nccc(-c2cc3c(cnn3C)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1C
Aliases
BDBM5276 (preferred) 4-((6-(2,3-dimethylpyridin-4-yl)-1-methyl-1H-indazol-5-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM5276 (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:BDBM5276 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5276 Open - 10.7270/Q24X5DJ6
PubChem CID171554213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nccc(-c2cc3c(cnn3C)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000043/BDB000043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000043/BDB000043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000043/BDB000043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000043/BDB000043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000043/BDB000043.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:BDBM5276 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1