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BDBM83956

E3L003693
Internal ID: BDB003693
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003693/BDB003693.sdf
Basic Properties
Compound ID
E3L003693
Internal ID
BDB003693
Molecular formula
C26H22N4O6
Molecular weight
486.484000
Exact mass
486.153934
XLogP
3.4812
TPSA
129.1200
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 13200.00000000 nM
2 activity record(s) imported
InChIKey
FDQJDAAZHWTNNG-UHFFFAOYSA-N
SMILES
O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
Aliases
BDBM83956 (preferred) 3-({3-[4-(2-Furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)propanoic acid (source_name) BDBM83956 (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:BDBM83956 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83956 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24789635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003693/BDB003693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003693/BDB003693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003693/BDB003693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003693/BDB003693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003693/BDB003693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83956 IC50 13200 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83956 IC50 21400 nM Low DOI: 10.7270/Q2JS9NZB 1