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Ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate

E3L001990
Internal ID: BDB001990
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001990/BDB001990.sdf
Basic Properties
Compound ID
E3L001990
Internal ID
BDB001990
Molecular formula
C19H15NO4
Molecular weight
321.332000
Exact mass
321.100108
XLogP
3.0817
TPSA
72.4700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 4730.00000000 nM
2 activity record(s) imported
InChIKey
BJFPPILHFRTJTD-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
Aliases
BDBM40319 (preferred) Ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate (source_name) BDBM40319 (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:BDBM40319 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40319 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID691731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001990/BDB001990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001990/BDB001990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001990/BDB001990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001990/BDB001990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001990/BDB001990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40319 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40319 IC50 4730 nM Low DOI: 10.7270/Q2JS9NZB 1