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Furan-2-carboxylic acid 4-acetylamino-phenyl ester

E3L002579
Internal ID: BDB002579
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002579/BDB002579.sdf
Basic Properties
Compound ID
E3L002579
Internal ID
BDB002579
Molecular formula
C13H11NO4
Molecular weight
245.234000
Exact mass
245.068808
XLogP
2.4572
TPSA
68.5400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SBMBBHZGRABPOQ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1
Aliases
BDBM45448 (preferred) Furan-2-carboxylic acid 4-acetylamino-phenyl ester (source_name) BDBM45448 (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:BDBM45448 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45448 Open - 10.7270/Q21G0JQS
PubChem CID812967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002579/BDB002579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002579/BDB002579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002579/BDB002579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002579/BDB002579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002579/BDB002579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45448 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1