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BDBM45445

E3L002576
Internal ID: BDB002576
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002576/BDB002576.sdf
Basic Properties
Compound ID
E3L002576
Internal ID
BDB002576
Molecular formula
C15H22FN3O2S
Molecular weight
327.425000
Exact mass
327.141676
XLogP
1.6784
TPSA
43.8600
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FIIYLFHECMDSOM-UHFFFAOYSA-N
SMILES
O=S(=O)(N1CCCCC1)N1CCN(c2ccccc2F)CC1
Aliases
BDBM45445 (preferred) 1-(2-Fluoro-phenyl)-4-(piperidine-1-sulfonyl)-piperazine (source_name) BDBM45445 (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:BDBM45445 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45445 Open - 10.7270/Q21G0JQS
PubChem CID1094970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(N1CCCCC1)N1CCN(c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002576/BDB002576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002576/BDB002576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002576/BDB002576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002576/BDB002576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002576/BDB002576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45445 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1