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BDBM45326

E3L002457
Internal ID: BDB002457
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002457/BDB002457.sdf
Basic Properties
Compound ID
E3L002457
Internal ID
BDB002457
Molecular formula
C23H26N2O6
Molecular weight
426.469000
Exact mass
426.179087
XLogP
2.2624
TPSA
89.2900
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KDVGUGOHNSSZFX-UHFFFAOYSA-N
SMILES
Cc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)o1
Aliases
BDBM45326 (preferred) (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(5-methyl-2-furanyl)pyrrolidine-2,3-dione (source_name) BDBM45326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45326 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45326 Open - 10.7270/Q21G0JQS
PubChem CID91896649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002457/BDB002457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002457/BDB002457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002457/BDB002457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002457/BDB002457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002457/BDB002457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45326 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1