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BDBM40326

E3L001993
Internal ID: BDB001993
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001993/BDB001993.sdf
Basic Properties
Compound ID
E3L001993
Internal ID
BDB001993
Molecular formula
C19H18FN3O4S
Molecular weight
403.435000
Exact mass
403.100205
XLogP
1.3190
TPSA
78.0000
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JCLPGYGJSIWNCO-UHFFFAOYSA-N
SMILES
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
Aliases
BDBM40326 (preferred) 2-[2-[4-(2-Fluorophenyl)-1-piperazinyl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (source_name) BDBM40326 (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:BDBM40326 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40326 Open - 10.7270/Q2BC3WZZ
PubChem CID644612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001993/BDB001993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001993/BDB001993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001993/BDB001993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001993/BDB001993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001993/BDB001993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40326 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1