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BDBM45342

E3L002473
Internal ID: BDB002473
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002473/BDB002473.sdf
Basic Properties
Compound ID
E3L002473
Internal ID
BDB002473
Molecular formula
C19H19N3O5S2
Molecular weight
433.511000
Exact mass
433.076613
XLogP
2.5781
TPSA
97.8300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FZNKDVDFHGPRQZ-UHFFFAOYSA-N
SMILES
COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
Aliases
BDBM45342 (preferred) N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (source_name) BDBM45342 (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:BDBM45342 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45342 Open - 10.7270/Q21G0JQS
PubChem CID1548582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002473/BDB002473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002473/BDB002473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002473/BDB002473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002473/BDB002473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002473/BDB002473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45342 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1