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BDBM32852

E3L001668
Internal ID: BDB001668
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001668/BDB001668.sdf
Basic Properties
Compound ID
E3L001668
Internal ID
BDB001668
Molecular formula
C16H13N3O
Molecular weight
263.300000
Exact mass
263.105862
XLogP
3.1750
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 9490.00000000 nM
1 activity record(s) imported
InChIKey
HHJAWIYTXXKCQC-VAWYXSNFSA-N
SMILES
C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21
Aliases
BDBM32852 (preferred) (E)-1-(benzotriazol-1-yl)-2-methyl-3-phenylprop-2-en-1-one (source_name) BDBM32852 (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:BDBM32852 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32852 Open - 10.7270/Q21G0JQS
PubChem CID5737607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001668/BDB001668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001668/BDB001668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001668/BDB001668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001668/BDB001668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001668/BDB001668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32852 IC50 9490 nM Low DOI: 10.7270/Q21G0JQS 1