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BDBM40378

E3L002045
Internal ID: BDB002045
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002045/BDB002045.sdf
Basic Properties
Compound ID
E3L002045
Internal ID
BDB002045
Molecular formula
C16H17NO4
Molecular weight
287.315000
Exact mass
287.115758
XLogP
2.5160
TPSA
60.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NBHYJZVCXZMVJU-UHFFFAOYSA-N
SMILES
O=C(CCC1COc2ccccc2O1)NCc1ccco1
Aliases
BDBM40378 (preferred) 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2-furylmethyl)propanamide (source_name) BDBM40378 (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:BDBM40378 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40378 Open - 10.7270/Q2BC3WZZ
PubChem CID2965121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC1COc2ccccc2O1)NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002045/BDB002045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002045/BDB002045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002045/BDB002045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002045/BDB002045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002045/BDB002045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40378 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1