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BDBM45741

E3L002871
Internal ID: BDB002871
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002871/BDB002871.sdf
Basic Properties
Compound ID
E3L002871
Internal ID
BDB002871
Molecular formula
C15H11ClF3N3O2
Molecular weight
357.719000
Exact mass
357.049189
XLogP
3.5638
TPSA
54.4600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SVKWQENPNZQJRS-UHFFFAOYSA-N
SMILES
CN(NC1OC(=O)c2ccccc21)c1ncc(Cl)cc1C(F)(F)F
Aliases
BDBM45741 (preferred) 3-[2-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one (source_name) BDBM45741 (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:BDBM45741 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45741 Open - 10.7270/Q21G0JQS
PubChem CID2739691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(NC1OC(=O)c2ccccc21)c1ncc(Cl)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002871/BDB002871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002871/BDB002871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002871/BDB002871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002871/BDB002871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002871/BDB002871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45741 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1