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BDBM83892

E3L003630
Internal ID: BDB003630
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003630/BDB003630.sdf
Basic Properties
Compound ID
E3L003630
Internal ID
BDB003630
Molecular formula
C21H19BrN6O2S
Molecular weight
499.394000
Exact mass
498.047357
XLogP
3.0647
TPSA
83.7000
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8500.00000000 nM
2 activity record(s) imported
InChIKey
XPLMUILWMKXENK-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
Aliases
BDBM83892 (preferred) 6-(4-Brosylpiperazino)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (source_name) BDBM83892 (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:BDBM83892 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83892 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID9551555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003630/BDB003630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003630/BDB003630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003630/BDB003630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003630/BDB003630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003630/BDB003630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83892 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83892 IC50 8500 nM Low DOI: 10.7270/Q2JS9NZB 1