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BDBM5518

E3L000050
Internal ID: BDB000050
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000050/BDB000050.sdf
Basic Properties
Compound ID
E3L000050
Internal ID
BDB000050
Molecular formula
C25H26N4O4
Molecular weight
446.507000
Exact mass
446.195405
XLogP
2.7704
TPSA
98.8200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RGMRTFYSLUCXFJ-BIAFCPFJSA-N
SMILES
CN(C)C1CCc2ccc(Nc3cccc4c3C(=O)N([C@@]3(C)CCC(=O)NC3=O)C4=O)cc21
Aliases
BDBM5518 (preferred) 4-((3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl)amino)-2-((S)-3-methyl-2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM5518 (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:BDBM5518 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5518 Open - 10.7270/Q24X5DJ6
PubChem CID171554249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CCc2ccc(Nc3cccc4c3C(=O)N([C@@]3(C)CCC(=O)NC3=O)C4=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000050/BDB000050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000050/BDB000050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000050/BDB000050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000050/BDB000050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000050/BDB000050.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:BDBM5518 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1