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5,6,7,8-Tetrahydro-1,2,4-benzotriazin-3-amine

E3L002108
Internal ID: BDB002108
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002108/BDB002108.sdf
Basic Properties
Compound ID
E3L002108
Internal ID
BDB002108
Molecular formula
C7H10N4
Molecular weight
150.185000
Exact mass
150.090546
XLogP
0.3326
TPSA
64.6900
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 7190.00000000 nM
2 activity record(s) imported
InChIKey
KXHIWWKCYUHDPK-UHFFFAOYSA-N
SMILES
Nc1nnc2c(n1)CCCC2
Aliases
BDBM42140 (preferred) 5,6,7,8-Tetrahydro-1,2,4-benzotriazin-3-amine (source_name) BDBM42140 (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:BDBM42140 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42140 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID591407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nnc2c(n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002108/BDB002108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002108/BDB002108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002108/BDB002108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002108/BDB002108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002108/BDB002108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42140 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42140 IC50 7190 nM Low DOI: 10.7270/Q2JS9NZB 1