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Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone

E3L001653
Internal ID: BDB001653
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001653/BDB001653.sdf
Basic Properties
Compound ID
E3L001653
Internal ID
BDB001653
Molecular formula
C15H13N3O3
Molecular weight
283.287000
Exact mass
283.095691
XLogP
2.1370
TPSA
66.2400
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 755.00000000 nM
2 activity record(s) imported
InChIKey
GCEWJBIDLIIRAB-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nnc3ccccc32)cc1OC
Aliases
BDBM32806 (preferred) Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone (source_name) BDBM32806 (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:BDBM32806 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32806 Open - 10.7270/Q21G0JQS; 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID743706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nnc3ccccc32)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001653/BDB001653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001653/BDB001653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001653/BDB001653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001653/BDB001653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001653/BDB001653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32806 IC50 755 nM Moderate DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32806 IC50 26700 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1