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3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid

E3L004006
Internal ID: BDB004006
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004006/BDB004006.sdf
Basic Properties
Compound ID
E3L004006
Internal ID
BDB004006
Molecular formula
C10H11N3O2
Molecular weight
205.217000
Exact mass
205.085127
XLogP
1.1520
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 42600.00000000 nM
1 activity record(s) imported
InChIKey
DQDZZJOQSXHOES-UHFFFAOYSA-N
SMILES
CC(Cn1nnc2ccccc21)C(=O)O
Aliases
BDBM89504 (preferred) 3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid (source_name) BDBM89504 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM89504 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89504 Open - 10.7270/Q24F1PBG
PubChem CID2913712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1nnc2ccccc21)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004006/BDB004006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004006/BDB004006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004006/BDB004006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004006/BDB004006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004006/BDB004006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89504 EC50 42600 nM Low DOI: 10.7270/Q24F1PBG 1