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BDBM42234

E3L002121
Internal ID: BDB002121
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002121/BDB002121.sdf
Basic Properties
Compound ID
E3L002121
Internal ID
BDB002121
Molecular formula
C21H18N2O5
Molecular weight
378.384000
Exact mass
378.121572
XLogP
2.4197
TPSA
95.9400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 35800.00000000 nM
2 activity record(s) imported
InChIKey
GGOGASVIGCGHDI-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42234 (preferred) 4-[(3-Morpholin-4-yl-1,4-dioxonaphthalen-2-yl)amino]benzoic acid (source_name) BDBM42234 (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:BDBM42234 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42234 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3610968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(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/BDB002121/BDB002121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002121/BDB002121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002121/BDB002121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002121/BDB002121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002121/BDB002121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42234 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42234 IC50 35800 nM Low DOI: 10.7270/Q2JS9NZB 1