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1-Methylbenzotriazole

E3L049131
Internal ID: BDB049131
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB049131/BDB049131.sdf
Basic Properties
Compound ID
E3L049131
Internal ID
BDB049131
Molecular formula
C7H7N3
Molecular weight
133.154000
Exact mass
133.063997
XLogP
0.9683
TPSA
30.7100
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
10 / 2
Activity summary
Kd unknown 3900000.00000000 nM
1 activity record(s) imported
InChIKey
HXQHRUJXQJEGER-UHFFFAOYSA-N
SMILES
Cn1nnc2ccccc21
Aliases
BDBM50234617 (preferred) 1-Methylbenzotriazole (source_name) BDBM50234617 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234617 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234617 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID25902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049131/BDB049131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049131/BDB049131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049131/BDB049131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049131/BDB049131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049131/BDB049131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50234617 Kd 3900000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1