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1-Benzoyl-1H-benzotriazole

E3L001616
Internal ID: BDB001616
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001616/BDB001616.sdf
Basic Properties
Compound ID
E3L001616
Internal ID
BDB001616
Molecular formula
C13H9N3O
Molecular weight
223.235000
Exact mass
223.074562
XLogP
2.1198
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 2014.00000000 nM
2 activity record(s) imported
InChIKey
UJEMOXPSTTXLRE-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)n1nnc2ccccc21
Aliases
BDBM32701 (preferred) 1-Benzoyl-1H-benzotriazole (source_name) BDBM32701 (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:BDBM32701 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32701 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID570059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001616/BDB001616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001616/BDB001616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001616/BDB001616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001616/BDB001616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001616/BDB001616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32701 IC50 2014 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32701 IC50 2014 nM Low DOI: 10.7270/Q21G0JQS 1