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BDBM42222

E3L002117
Internal ID: BDB002117
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002117/BDB002117.sdf
Basic Properties
Compound ID
E3L002117
Internal ID
BDB002117
Molecular formula
C22H20N2O4
Molecular weight
376.412000
Exact mass
376.142307
XLogP
2.9241
TPSA
75.7100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 28700.00000000 nM
2 activity record(s) imported
InChIKey
QVZQFHHACGJXKD-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42222 (preferred) 2-(4-Acetylanilino)-3-morpholin-4-ylnaphthalene-1,4-dione (source_name) BDBM42222 (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:BDBM42222 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42222 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2854583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002117/BDB002117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002117/BDB002117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002117/BDB002117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002117/BDB002117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002117/BDB002117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42222 IC50 28700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42222 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1