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BDBM45600

E3L002730
Internal ID: BDB002730
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002730/BDB002730.sdf
Basic Properties
Compound ID
E3L002730
Internal ID
BDB002730
Molecular formula
C10H9N7OS
Molecular weight
275.297000
Exact mass
275.058929
XLogP
0.2416
TPSA
115.3700
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YQAKUPFQWPAJMA-UHFFFAOYSA-N
SMILES
Nc1nnc(SCn2nnc3ccccc3c2=O)[nH]1
Aliases
BDBM45600 (preferred) 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (source_name) BDBM45600 (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:BDBM45600 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45600 Open - 10.7270/Q21G0JQS
PubChem CID2121353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nnc(SCn2nnc3ccccc3c2=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002730/BDB002730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002730/BDB002730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002730/BDB002730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002730/BDB002730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002730/BDB002730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45600 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1