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BDBM45514

E3L002645
Internal ID: BDB002645
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002645/BDB002645.sdf
Basic Properties
Compound ID
E3L002645
Internal ID
BDB002645
Molecular formula
C13H16NO3S+
Molecular weight
266.342000
Exact mass
266.084541
XLogP
2.0689
TPSA
39.4100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HXZISDJOJKSRSG-UHFFFAOYSA-N
SMILES
CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21
Aliases
BDBM45514 (preferred) Ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate;bromide (source_name) BDBM45514 (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:BDBM45514 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45514 Open - 10.7270/Q21G0JQS
PubChem CID3108938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002645/BDB002645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002645/BDB002645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002645/BDB002645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002645/BDB002645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002645/BDB002645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45514 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1