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BDBM71166

E3L003379
Internal ID: BDB003379
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003379/BDB003379.sdf
Basic Properties
Compound ID
E3L003379
Internal ID
BDB003379
Molecular formula
C23H20N2O6
Molecular weight
420.421000
Exact mass
420.132136
XLogP
2.3607
TPSA
104.2200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 26200.00000000 nM
2 activity record(s) imported
InChIKey
LPMUIPFHMOGKEV-UHFFFAOYSA-N
SMILES
CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
Aliases
BDBM71166 (preferred) 4-[Acetyl-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid (source_name) BDBM71166 (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:BDBM71166 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71166 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2833927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003379/BDB003379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003379/BDB003379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003379/BDB003379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003379/BDB003379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003379/BDB003379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71166 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71166 IC50 26200 nM Low DOI: 10.7270/Q2JS9NZB 1