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BDBM78857

E3L003488
Internal ID: BDB003488
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003488/BDB003488.sdf
Basic Properties
Compound ID
E3L003488
Internal ID
BDB003488
Molecular formula
C22H21FN6O3S
Molecular weight
468.514000
Exact mass
468.137988
XLogP
2.4499
TPSA
92.9300
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 19200.00000000 nM
2 activity record(s) imported
InChIKey
OFTKNTOJNCGCOK-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
Aliases
BDBM78857 (preferred) 3-(4-Fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (source_name) BDBM78857 (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:BDBM78857 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78857 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5309784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003488/BDB003488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003488/BDB003488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003488/BDB003488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003488/BDB003488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003488/BDB003488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78857 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78857 IC50 19200 nM Low DOI: 10.7270/Q2JS9NZB 1