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BDBM83887

E3L003625
Internal ID: BDB003625
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003625/BDB003625.sdf
Basic Properties
Compound ID
E3L003625
Internal ID
BDB003625
Molecular formula
C15H13ClN4
Molecular weight
284.750000
Exact mass
284.082874
XLogP
3.3235
TPSA
43.0800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 17500.00000000 nM
2 activity record(s) imported
InChIKey
KCJMHBCZSPFWRU-UHFFFAOYSA-N
SMILES
Clc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
Aliases
BDBM83887 (preferred) 2-(4-Chlorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-b][1,2,4]benzotriazine (source_name) BDBM83887 (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:BDBM83887 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83887 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID625142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003625/BDB003625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003625/BDB003625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003625/BDB003625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003625/BDB003625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003625/BDB003625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83887 IC50 17500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83887 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1