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BDBM45559

E3L002689
Internal ID: BDB002689
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002689/BDB002689.sdf
Basic Properties
Compound ID
E3L002689
Internal ID
BDB002689
Molecular formula
C23H18FN3O
Molecular weight
371.415000
Exact mass
371.143390
XLogP
4.9845
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HJOPLGGNGKLDRP-XNTDXEJSSA-N
SMILES
O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1
Aliases
BDBM45559 (preferred) N-(4-fluorophenyl)-2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetamide (source_name) BDBM45559 (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:BDBM45559 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45559 Open - 10.7270/Q21G0JQS
PubChem CID6156105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002689/BDB002689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002689/BDB002689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002689/BDB002689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002689/BDB002689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002689/BDB002689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45559 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1