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BDBM78825

E3L003487
Internal ID: BDB003487
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003487/BDB003487.sdf
Basic Properties
Compound ID
E3L003487
Internal ID
BDB003487
Molecular formula
C25H25N5OS
Molecular weight
443.576000
Exact mass
443.177981
XLogP
4.7964
TPSA
62.5300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 40000.00000000 nM
2 activity record(s) imported
InChIKey
QOPHDNPCVKIJEJ-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
Aliases
BDBM78825 (preferred) 5-((3-(Dimethylamino)propyl)amino)-9-(p-tolyl)-8h-thieno[2',3':4,5]pyrimido[2,1-a]phthalazin-8-one (source_name) BDBM78825 (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:BDBM78825 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78825 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2132539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003487/BDB003487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003487/BDB003487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003487/BDB003487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003487/BDB003487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003487/BDB003487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78825 IC50 40000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78825 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1