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1,3-Benzodioxol-5-yl(benzotriazol-1-yl)methanone

E3L001648
Internal ID: BDB001648
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001648/BDB001648.sdf
Basic Properties
Compound ID
E3L001648
Internal ID
BDB001648
Molecular formula
C14H9N3O3
Molecular weight
267.244000
Exact mass
267.064391
XLogP
1.8485
TPSA
66.2400
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 366.00000000 nM
1 activity record(s) imported
InChIKey
GKBXJOCPZBRUIG-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
Aliases
BDBM32801 (preferred) 1,3-Benzodioxol-5-yl(benzotriazol-1-yl)methanone (source_name) BDBM32801 (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:BDBM32801 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32801 Open - 10.7270/Q21G0JQS
PubChem CID737680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001648/BDB001648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001648/BDB001648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001648/BDB001648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001648/BDB001648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001648/BDB001648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32801 IC50 366 nM Moderate DOI: 10.7270/Q21G0JQS 1