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BDBM42227

E3L002120
Internal ID: BDB002120
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002120/BDB002120.sdf
Basic Properties
Compound ID
E3L002120
Internal ID
BDB002120
Molecular formula
C22H22N2O3
Molecular weight
362.429000
Exact mass
362.163043
XLogP
3.8838
TPSA
58.6400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3320.00000000 nM
2 activity record(s) imported
InChIKey
SKHLQEYQHYUBHY-UHFFFAOYSA-N
SMILES
COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
Aliases
BDBM42227 (preferred) 2-(2-Methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (source_name) BDBM42227 (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:BDBM42227 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42227 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1388836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002120/BDB002120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002120/BDB002120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002120/BDB002120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002120/BDB002120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002120/BDB002120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42227 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42227 IC50 3320 nM Low DOI: 10.7270/Q2JS9NZB 1