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BDBM45589

E3L002719
Internal ID: BDB002719
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002719/BDB002719.sdf
Basic Properties
Compound ID
E3L002719
Internal ID
BDB002719
Molecular formula
C17H13FN4O3S3
Molecular weight
436.515000
Exact mass
436.013381
XLogP
3.2098
TPSA
100.1900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QNYMIRAKEOPQPG-UHFFFAOYSA-N
SMILES
O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F
Aliases
BDBM45589 (preferred) 4-[3-(2-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide (source_name) BDBM45589 (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:BDBM45589 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45589 Open - 10.7270/Q21G0JQS
PubChem CID1981249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002719/BDB002719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002719/BDB002719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002719/BDB002719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002719/BDB002719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002719/BDB002719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45589 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1