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BDBM6853

E3L000075
Internal ID: BDB000075
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000075/BDB000075.sdf
Basic Properties
Compound ID
E3L000075
Internal ID
BDB000075
Molecular formula
C30H26N6O5
Molecular weight
550.575000
Exact mass
550.196468
XLogP
3.5129
TPSA
135.5200
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
41 / 7
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
LCCIAOAKWRUYFH-NTKDMRAZSA-N
SMILES
Cc1cc(-c2cc3c(cnn3[C@@H]3CCOC3)cc2Nc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)ccn1
Aliases
BDBM6853 (preferred) 2-((R)-2,6-dioxopiperidin-3-yl)-4-((6-(2-methylpyridin-4-yl)-1-((R)-tetrahydrofuran-3-yl)-1H-indazol-5-yl)amino)isoindoline-1,3-dione (source_name) BDBM6853 (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:BDBM6853 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6853 Open - 10.7270/Q24X5DJ6
PubChem CID171554189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc3c(cnn3[C@@H]3CCOC3)cc2Nc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000075/BDB000075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000075/BDB000075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000075/BDB000075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000075/BDB000075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000075/BDB000075.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:BDBM6853 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1