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1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazole

E3L001611
Internal ID: BDB001611
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001611/BDB001611.sdf
Basic Properties
Compound ID
E3L001611
Internal ID
BDB001611
Molecular formula
C14H10BrN3O2
Molecular weight
332.157000
Exact mass
330.995639
XLogP
2.8909
TPSA
57.0100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 10688.00000000 nM
2 activity record(s) imported
InChIKey
XLPOTRXTNFLNRD-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nnc3ccccc32)cc1Br
Aliases
BDBM32675 (preferred) 1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazole (source_name) BDBM32675 (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:BDBM32675 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32675 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID833492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nnc3ccccc32)cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001611/BDB001611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001611/BDB001611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001611/BDB001611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001611/BDB001611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001611/BDB001611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32675 IC50 10688 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32675 IC50 10688 nM Low DOI: 10.7270/Q2PV6HQB 1