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[2-(4-Fluoroanilino)-2-oxoethyl] 2-bromobenzoate

E3L002793
Internal ID: BDB002793
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002793/BDB002793.sdf
Basic Properties
Compound ID
E3L002793
Internal ID
BDB002793
Molecular formula
C15H11BrFNO3
Molecular weight
352.159000
Exact mass
350.990634
XLogP
3.3837
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YQBUGEFMHRXONI-UHFFFAOYSA-N
SMILES
O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1
Aliases
BDBM45663 (preferred) [2-(4-Fluoroanilino)-2-oxoethyl] 2-bromobenzoate (source_name) BDBM45663 (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:BDBM45663 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45663 Open - 10.7270/Q21G0JQS
PubChem CID1711221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002793/BDB002793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002793/BDB002793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002793/BDB002793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002793/BDB002793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002793/BDB002793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45663 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1