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3-Methyl-1,3-benzothiazol-2(3H)-imine

E3L065304
Internal ID: BDB065304
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065304/BDB065304.sdf
Basic Properties
Compound ID
E3L065304
Internal ID
BDB065304
Molecular formula
C8H8N2S
Molecular weight
164.233000
Exact mass
164.040819
XLogP
1.7193
TPSA
28.7800
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 2757000.00000000 nM
1 activity record(s) imported
InChIKey
VYFQTZSQRZCAGR-UHFFFAOYSA-N
SMILES
Cn1c(=N)sc2ccccc21
Aliases
BDBM50650904 (preferred) 3-Methyl-1,3-benzothiazol-2(3H)-imine (source_name) BDBM50650904 (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:BDBM50650904 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650904 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID84642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=N)sc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065304/BDB065304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065304/BDB065304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065304/BDB065304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065304/BDB065304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065304/BDB065304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650904 IC50 2757000 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1