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BDBM83927

E3L003665
Internal ID: BDB003665
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003665/BDB003665.sdf
Basic Properties
Compound ID
E3L003665
Internal ID
BDB003665
Molecular formula
C25H23N5O4S
Molecular weight
489.557000
Exact mass
489.147075
XLogP
3.9702
TPSA
111.6200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 5730.00000000 nM
2 activity record(s) imported
InChIKey
VCPJXXNWVBERGD-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
Aliases
BDBM83927 (preferred) 5-[3-(furan-2-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (source_name) BDBM83927 (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:BDBM83927 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83927 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID666440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003665/BDB003665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003665/BDB003665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003665/BDB003665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003665/BDB003665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003665/BDB003665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83927 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83927 IC50 5730 nM Low DOI: 10.7270/Q2JS9NZB 1