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4-(2,3-dimethoxybenzoyl)-4H-1,2,4-triazol-3-amine

E3L002051
Internal ID: BDB002051
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002051/BDB002051.sdf
Basic Properties
Compound ID
E3L002051
Internal ID
BDB002051
Molecular formula
C11H12N4O3
Molecular weight
248.242000
Exact mass
248.090940
XLogP
0.5660
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 3640.00000000 nM
2 activity record(s) imported
InChIKey
NKPSSJSMZHHWJT-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)n2cnnc2N)c1OC
Aliases
BDBM40384 (preferred) 4-(2,3-dimethoxybenzoyl)-4H-1,2,4-triazol-3-amine (source_name) BDBM40384 (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:BDBM40384 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40384 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID2226284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)n2cnnc2N)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002051/BDB002051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002051/BDB002051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002051/BDB002051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002051/BDB002051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002051/BDB002051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40384 IC50 3640 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40384 IC50 3640 nM Low DOI: 10.7270/Q2BC3WZZ 1