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BDBM45356

E3L002487
Internal ID: BDB002487
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002487/BDB002487.sdf
Basic Properties
Compound ID
E3L002487
Internal ID
BDB002487
Molecular formula
C18H13NO6
Molecular weight
339.303000
Exact mass
339.074287
XLogP
2.0054
TPSA
82.1400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YXZGFOVPQXTMMF-UHFFFAOYSA-N
SMILES
CC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
Aliases
BDBM45356 (preferred) 1,3-Benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate (source_name) BDBM45356 (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:BDBM45356 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45356 Open - 10.7270/Q21G0JQS
PubChem CID2999838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002487/BDB002487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002487/BDB002487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002487/BDB002487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002487/BDB002487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002487/BDB002487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45356 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1