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BDBM4212

E3L000019
Internal ID: BDB000019
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000019/BDB000019.sdf
Basic Properties
Compound ID
E3L000019
Internal ID
BDB000019
Molecular formula
C28H27N5O5
Molecular weight
513.554000
Exact mass
513.201219
XLogP
3.4100
TPSA
122.6300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
LQCZDIVUTFODFS-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(Nc4cc5cnn(C6CCOCC6)c5cc4C4CC4)c3C2=O)C(=O)N1
Aliases
BDBM4212 (preferred) 4-((6-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-1H-indazol-5-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM4212 (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:BDBM4212 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4212 Open - 10.7270/Q24X5DJ6
PubChem CID171554260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(Nc4cc5cnn(C6CCOCC6)c5cc4C4CC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000019/BDB000019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000019/BDB000019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000019/BDB000019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000019/BDB000019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000019/BDB000019.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:BDBM4212 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1