< Back to small molecule database

BDBM45426

E3L002557
Internal ID: BDB002557
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002557/BDB002557.sdf
Basic Properties
Compound ID
E3L002557
Internal ID
BDB002557
Molecular formula
C16H16BrNO4S
Molecular weight
398.278000
Exact mass
396.998341
XLogP
4.4114
TPSA
68.5400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FVBABWGNUZSORX-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2
Aliases
BDBM45426 (preferred) Ethyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (source_name) BDBM45426 (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:BDBM45426 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45426 Open - 10.7270/Q21G0JQS
PubChem CID1100907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002557/BDB002557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002557/BDB002557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002557/BDB002557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002557/BDB002557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002557/BDB002557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45426 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1