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BDBM45303

E3L002434
Internal ID: BDB002434
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002434/BDB002434.sdf
Basic Properties
Compound ID
E3L002434
Internal ID
BDB002434
Molecular formula
C7H9N5O3S
Molecular weight
243.248000
Exact mass
243.042610
XLogP
-0.9025
TPSA
109.2200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LJNDVVAXJUQLQO-UHFFFAOYSA-N
SMILES
Cc1nc2nc[nH]n2c(=O)c1NS(C)(=O)=O
Aliases
BDBM45303 (preferred) N-(7-Hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-methanesulfonamide (source_name) BDBM45303 (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:BDBM45303 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45303 Open - 10.7270/Q21G0JQS
PubChem CID650629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2nc[nH]n2c(=O)c1NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002434/BDB002434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002434/BDB002434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002434/BDB002434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002434/BDB002434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002434/BDB002434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45303 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1