< Back to small molecule database

1-(2-methyl-3-furoyl)-1H-1,2,3-benzotriazole

E3L001744
Internal ID: BDB001744
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001744/BDB001744.sdf
Basic Properties
Compound ID
E3L001744
Internal ID
BDB001744
Molecular formula
C12H9N3O2
Molecular weight
227.223000
Exact mass
227.069477
XLogP
2.0212
TPSA
60.9200
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 8961.00000000 nM
2 activity record(s) imported
InChIKey
DTUKMQFBFZXVKB-UHFFFAOYSA-N
SMILES
Cc1occc1C(=O)n1nnc2ccccc21
Aliases
BDBM33434 (preferred) 1-(2-methyl-3-furoyl)-1H-1,2,3-benzotriazole (source_name) BDBM33434 (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:BDBM33434 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33434 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID898637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1occc1C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001744/BDB001744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001744/BDB001744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001744/BDB001744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001744/BDB001744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001744/BDB001744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33434 IC50 8961 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33434 IC50 8961 nM Low DOI: 10.7270/Q21G0JQS 1