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BDBM45341

E3L002472
Internal ID: BDB002472
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002472/BDB002472.sdf
Basic Properties
Compound ID
E3L002472
Internal ID
BDB002472
Molecular formula
C22H18FN3O3S
Molecular weight
423.469000
Exact mass
423.105291
XLogP
4.6125
TPSA
70.1500
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LZGGMIYLNQXAPB-UHFFFAOYSA-N
SMILES
O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
Aliases
BDBM45341 (preferred) 1-(4-Fluorophenyl)-2-[[4-(2-furanylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]ethanone (source_name) BDBM45341 (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:BDBM45341 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45341 Open - 10.7270/Q21G0JQS
PubChem CID667293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002472/BDB002472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002472/BDB002472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002472/BDB002472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002472/BDB002472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002472/BDB002472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45341 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1