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1-(4-Methylbenzoyl)-1H-benzotriazole

E3L001614
Internal ID: BDB001614
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001614/BDB001614.sdf
Basic Properties
Compound ID
E3L001614
Internal ID
BDB001614
Molecular formula
C14H11N3O
Molecular weight
237.262000
Exact mass
237.090212
XLogP
2.4282
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2289.00000000 nM
1 activity record(s) imported
InChIKey
YOYAUIFNAMODDP-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)n2nnc3ccccc32)cc1
Aliases
BDBM32696 (preferred) 1-(4-Methylbenzoyl)-1H-benzotriazole (source_name) BDBM32696 (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:BDBM32696 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32696 Open - 10.7270/Q2PV6HQB
PubChem CID827004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)n2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001614/BDB001614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001614/BDB001614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001614/BDB001614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001614/BDB001614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001614/BDB001614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32696 IC50 2289 nM Low DOI: 10.7270/Q2PV6HQB 1