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BDBM45430

E3L002561
Internal ID: BDB002561
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002561/BDB002561.sdf
Basic Properties
Compound ID
E3L002561
Internal ID
BDB002561
Molecular formula
C11H13N5O2S
Molecular weight
279.325000
Exact mass
279.078996
XLogP
0.9495
TPSA
81.9300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MUCFJCBCZAMXJL-UHFFFAOYSA-N
SMILES
COc1ccccc1NC(=O)CSc1nnnn1C
Aliases
BDBM45430 (preferred) N-(2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (source_name) BDBM45430 (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:BDBM45430 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45430 Open - 10.7270/Q21G0JQS
PubChem CID2292924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1NC(=O)CSc1nnnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002561/BDB002561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002561/BDB002561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002561/BDB002561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002561/BDB002561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002561/BDB002561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45430 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1