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BDBM45421

E3L002552
Internal ID: BDB002552
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002552/BDB002552.sdf
Basic Properties
Compound ID
E3L002552
Internal ID
BDB002552
Molecular formula
C23H25N3O7S
Molecular weight
487.534000
Exact mass
487.141321
XLogP
3.2953
TPSA
120.2000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XLULZGUPCZTUOV-UHFFFAOYSA-N
SMILES
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
Aliases
BDBM45421 (preferred) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide (source_name) BDBM45421 (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:BDBM45421 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45421 Open - 10.7270/Q21G0JQS
PubChem CID5309870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002552/BDB002552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002552/BDB002552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002552/BDB002552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002552/BDB002552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002552/BDB002552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45421 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1