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BDBM45360

E3L002491
Internal ID: BDB002491
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002491/BDB002491.sdf
Basic Properties
Compound ID
E3L002491
Internal ID
BDB002491
Molecular formula
C11H11N5O3S
Molecular weight
293.308000
Exact mass
293.058260
XLogP
1.1538
TPSA
110.0100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UAHGNNSDJVUDCF-UHFFFAOYSA-N
SMILES
CC(=O)Nc1nonc1NC(=O)CSc1ccccn1
Aliases
BDBM45360 (preferred) N-[4-(acetylamino)-1,2,5-oxadiazol-3-yl]-2-(pyridin-2-ylthio)acetamide (source_name) BDBM45360 (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:BDBM45360 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45360 Open - 10.7270/Q21G0JQS
PubChem CID715902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1nonc1NC(=O)CSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002491/BDB002491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002491/BDB002491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002491/BDB002491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002491/BDB002491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002491/BDB002491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45360 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1