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BDBM45629

E3L002759
Internal ID: BDB002759
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002759/BDB002759.sdf
Basic Properties
Compound ID
E3L002759
Internal ID
BDB002759
Molecular formula
C18H19NO5S
Molecular weight
361.419000
Exact mass
361.098394
XLogP
2.9746
TPSA
73.8600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FCUMDOBUJVHWIM-UHFFFAOYSA-N
SMILES
CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
Aliases
BDBM45629 (preferred) [1-(1,3-Benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (source_name) BDBM45629 (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:BDBM45629 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45629 Open - 10.7270/Q21G0JQS
PubChem CID3220269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002759/BDB002759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002759/BDB002759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002759/BDB002759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002759/BDB002759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002759/BDB002759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45629 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1