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BDBM45385

E3L002516
Internal ID: BDB002516
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002516/BDB002516.sdf
Basic Properties
Compound ID
E3L002516
Internal ID
BDB002516
Molecular formula
C18H19FN2O4S
Molecular weight
378.425000
Exact mass
378.104956
XLogP
2.3318
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FTKFYLWDLXFAOQ-UHFFFAOYSA-N
SMILES
C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
Aliases
BDBM45385 (preferred) 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-prop-2-enylacetamide (source_name) BDBM45385 (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:BDBM45385 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45385 Open - 10.7270/Q21G0JQS
PubChem CID2224487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002516/BDB002516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002516/BDB002516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002516/BDB002516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002516/BDB002516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002516/BDB002516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45385 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1