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BDBM45672

E3L002802
Internal ID: BDB002802
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002802/BDB002802.sdf
Basic Properties
Compound ID
E3L002802
Internal ID
BDB002802
Molecular formula
C21H22FN3O4S
Molecular weight
431.489000
Exact mass
431.131505
XLogP
1.7004
TPSA
86.7900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BXVHPCDVYSVWKZ-XNTDXEJSSA-N
SMILES
O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F
Aliases
BDBM45672 (preferred) 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide (source_name) BDBM45672 (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:BDBM45672 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45672 Open - 10.7270/Q21G0JQS
PubChem CID6223925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002802/BDB002802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002802/BDB002802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002802/BDB002802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002802/BDB002802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002802/BDB002802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45672 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1