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2-(naphthalen-1-yl)-2H-benzo[d][1,2,3]triazol-5-amine

E3L003620
Internal ID: BDB003620
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003620/BDB003620.sdf
Basic Properties
Compound ID
E3L003620
Internal ID
BDB003620
Molecular formula
C16H12N4
Molecular weight
260.300000
Exact mass
260.106196
XLogP
3.1559
TPSA
56.7300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 50000.00000000 nM
2 activity record(s) imported
InChIKey
YMGWUQOUHMKTFE-UHFFFAOYSA-N
SMILES
Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
Aliases
BDBM83882 (preferred) 2-(naphthalen-1-yl)-2H-benzo[d][1,2,3]triazol-5-amine (source_name) BDBM83882 (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:BDBM83882 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83882 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID721129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003620/BDB003620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003620/BDB003620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003620/BDB003620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003620/BDB003620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003620/BDB003620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83882 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83882 IC50 50000 nM Low DOI: 10.7270/Q2JS9NZB 1