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4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]benzohydrazide

E3L002795
Internal ID: BDB002795
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002795/BDB002795.sdf
Basic Properties
Compound ID
E3L002795
Internal ID
BDB002795
Molecular formula
C15H13N3OS2
Molecular weight
315.423000
Exact mass
315.050004
XLogP
3.1921
TPSA
68.0100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YOTGUBMIVSMJKC-UHFFFAOYSA-N
SMILES
NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
Aliases
BDBM45665 (preferred) 4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]benzohydrazide (source_name) BDBM45665 (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:BDBM45665 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45665 Open - 10.7270/Q21G0JQS
PubChem CID2435403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002795/BDB002795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002795/BDB002795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002795/BDB002795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002795/BDB002795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002795/BDB002795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45665 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1