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BDBM5209

E3L000039
Internal ID: BDB000039
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000039/BDB000039.sdf
Basic Properties
Compound ID
E3L000039
Internal ID
BDB000039
Molecular formula
C27H20ClN5O5
Molecular weight
529.940000
Exact mass
529.115296
XLogP
4.1638
TPSA
122.6300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
KRMLLFQZMJNHKF-UHFFFAOYSA-N
SMILES
Cn1ncc2cc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(Oc3cccc(Cl)c3)cc21
Aliases
BDBM5209 (preferred) 4-((6-(3-chlorophenoxy)-1-methyl-1H-indazol-5-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM5209 (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:BDBM5209 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5209 Open - 10.7270/Q24X5DJ6
PubChem CID171554212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2cc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(Oc3cccc(Cl)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000039/BDB000039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000039/BDB000039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000039/BDB000039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000039/BDB000039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000039/BDB000039.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:BDBM5209 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1