< Back to small molecule database

2-Morpholino-3-(p-tolylamino)naphthalene-1,4-dione

E3L002115
Internal ID: BDB002115
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002115/BDB002115.sdf
Basic Properties
Compound ID
E3L002115
Internal ID
BDB002115
Molecular formula
C21H20N2O3
Molecular weight
348.402000
Exact mass
348.147392
XLogP
3.0299
TPSA
58.6400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 19400.00000000 nM
2 activity record(s) imported
InChIKey
UBKOWVOSSLUPDI-UHFFFAOYSA-N
SMILES
Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42219 (preferred) 2-Morpholino-3-(p-tolylamino)naphthalene-1,4-dione (source_name) BDBM42219 (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:BDBM42219 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42219 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2893413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002115/BDB002115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002115/BDB002115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002115/BDB002115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002115/BDB002115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002115/BDB002115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42219 IC50 19400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42219 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1