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BDBM50571299

E3L060905
Internal ID: BDB060905
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB060905/BDB060905.sdf
Basic Properties
Compound ID
E3L060905
Internal ID
BDB060905
Molecular formula
C24H24N4O3
Molecular weight
416.481000
Exact mass
416.184841
XLogP
4.6079
TPSA
83.5400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 5
Activity summary
Kd unknown 35500.00000000 nM
1 activity record(s) imported
InChIKey
WWVDPOHZQPMVPV-UHFFFAOYSA-N
SMILES
CN(C)CCCNc1cc(NCc2ccco2)c2noc3c2c1C(=O)c1ccccc1-3
Aliases
BDBM50571299 (preferred) 5-{[3-(dimethylamino)propyl]amino}-3-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one (source_name) BDBM50571299 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50571299 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571299 Open - 10.1016/j.bmcl.2021.128208 PMID: 34146702
PubChem CID46257132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCNc1cc(NCc2ccco2)c2noc3c2c1C(=O)c1ccccc1-3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060905/BDB060905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060905/BDB060905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060905/BDB060905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060905/BDB060905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060905/BDB060905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50571299 Kd 35500 nM Low DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1