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BDBM4073

E3L000012
Internal ID: BDB000012
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000012/BDB000012.sdf
Basic Properties
Compound ID
E3L000012
Internal ID
BDB000012
Molecular formula
C31H28N6O5
Molecular weight
564.602000
Exact mass
564.212118
XLogP
3.9030
TPSA
135.5200
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
HUHGXKSSWWETEN-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc3c(cnn3C3CCOCC3)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccn1
Aliases
BDBM4073 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((6-(2-methylpyridin-4-yl)-1-(tetrahydro-2H-pyran-4-yl)-1H-indazol-5-yl)amino)isoindoline-1,3-dione (source_name) BDBM4073 (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:BDBM4073 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4073 Open - 10.7270/Q24X5DJ6
PubChem CID171554210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc3c(cnn3C3CCOCC3)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000012/BDB000012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000012/BDB000012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000012/BDB000012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000012/BDB000012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000012/BDB000012.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:BDBM4073 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1