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4-(1-Piperidinyl)-1,2-naphthalenedione

E3L002992
Internal ID: BDB002992
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002992/BDB002992.sdf
Basic Properties
Compound ID
E3L002992
Internal ID
BDB002992
Molecular formula
C15H15NO2
Molecular weight
241.290000
Exact mass
241.110279
XLogP
2.2788
TPSA
37.3800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2120.00000000 nM
2 activity record(s) imported
InChIKey
CJXORYYEEAJZSR-UHFFFAOYSA-N
SMILES
O=C1C=C(N2CCCCC2)c2ccccc2C1=O
Aliases
BDBM53434 (preferred) 4-(1-Piperidinyl)-1,2-naphthalenedione (source_name) BDBM53434 (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:BDBM53434 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53434 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3393623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=C(N2CCCCC2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002992/BDB002992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002992/BDB002992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002992/BDB002992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002992/BDB002992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002992/BDB002992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53434 IC50 2120 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53434 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1