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Cyano(2-phenylhydrazinylidene)ethanimidothioic acid

E3L002823
Internal ID: BDB002823
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002823/BDB002823.sdf
Basic Properties
Compound ID
E3L002823
Internal ID
BDB002823
Molecular formula
C9H8N4S
Molecular weight
204.258000
Exact mass
204.046967
XLogP
1.2642
TPSA
74.2000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XUOXEDOPLLUZBF-UHFFFAOYSA-N
SMILES
N#CC(=NNc1ccccc1)C(N)=S
Aliases
BDBM45693 (preferred) Cyano(2-phenylhydrazinylidene)ethanimidothioic acid (source_name) BDBM45693 (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:BDBM45693 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45693 Open - 10.7270/Q21G0JQS
PubChem CID703041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC(=NNc1ccccc1)C(N)=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002823/BDB002823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002823/BDB002823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002823/BDB002823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002823/BDB002823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002823/BDB002823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45693 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1