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BDBM40368

E3L002035
Internal ID: BDB002035
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002035/BDB002035.sdf
Basic Properties
Compound ID
E3L002035
Internal ID
BDB002035
Molecular formula
C14H12O3S
Molecular weight
260.314000
Exact mass
260.050715
XLogP
3.3660
TPSA
35.5300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BUOREIVKKAYCJA-BJMVGYQFSA-N
SMILES
CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
Aliases
BDBM40368 (preferred) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethylthiophen-2-one (source_name) BDBM40368 (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:BDBM40368 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40368 Open - 10.7270/Q2BC3WZZ
PubChem CID5476555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002035/BDB002035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002035/BDB002035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002035/BDB002035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002035/BDB002035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002035/BDB002035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40368 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1