< Back to small molecule database

BDBM45365

E3L002496
Internal ID: BDB002496
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002496/BDB002496.sdf
Basic Properties
Compound ID
E3L002496
Internal ID
BDB002496
Molecular formula
C12H11NO4S
Molecular weight
265.290000
Exact mass
265.040879
XLogP
2.0423
TPSA
60.7000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XTGHQSJQIXXGHP-UHFFFAOYSA-N
SMILES
O=C(NCc1ccco1)c1scc2c1OCCO2
Aliases
BDBM45365 (preferred) N-(2-furylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (source_name) BDBM45365 (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:BDBM45365 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45365 Open - 10.7270/Q21G0JQS
PubChem CID709392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccco1)c1scc2c1OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002496/BDB002496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002496/BDB002496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002496/BDB002496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002496/BDB002496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002496/BDB002496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45365 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1