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BDBM83947

E3L003685
Internal ID: BDB003685
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003685/BDB003685.sdf
Basic Properties
Compound ID
E3L003685
Internal ID
BDB003685
Molecular formula
C13H11ClN4O
Molecular weight
274.711000
Exact mass
274.062139
XLogP
2.6647
TPSA
65.9600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
OXCYKAHSAZUSBK-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl
Aliases
BDBM83947 (preferred) 2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-amine (source_name) BDBM83947 (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:BDBM83947 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83947 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID741095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003685/BDB003685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003685/BDB003685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003685/BDB003685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003685/BDB003685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003685/BDB003685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83947 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83947 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1