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BDBM45413

E3L002544
Internal ID: BDB002544
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002544/BDB002544.sdf
Basic Properties
Compound ID
E3L002544
Internal ID
BDB002544
Molecular formula
C21H22FN3O5S
Molecular weight
447.488000
Exact mass
447.126420
XLogP
3.6632
TPSA
101.7400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SCHAXPQHOGRLLW-UHFFFAOYSA-N
SMILES
CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)noc2C)cc1
Aliases
BDBM45413 (preferred) 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]-N-(3-fluorophenyl)acetamide (source_name) BDBM45413 (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:BDBM45413 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45413 Open - 10.7270/Q21G0JQS
PubChem CID5307744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)noc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002544/BDB002544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002544/BDB002544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002544/BDB002544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002544/BDB002544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002544/BDB002544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45413 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1