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2-Methyl-6-(naphthalen-1-ylamino)oxane-3,4,5-triol

E3L003247
Internal ID: BDB003247
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003247/BDB003247.sdf
Basic Properties
Compound ID
E3L003247
Internal ID
BDB003247
Molecular formula
C16H19NO4
Molecular weight
289.331000
Exact mass
289.131408
XLogP
1.0792
TPSA
81.9500
HBA / HBD
5 / 4
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 14800.00000000 nM
2 activity record(s) imported
InChIKey
RENWKKKXUKFSRO-UHFFFAOYSA-N
SMILES
CC1OC(Nc2cccc3ccccc23)C(O)C(O)C1O
Aliases
BDBM62871 (preferred) 2-Methyl-6-(naphthalen-1-ylamino)oxane-3,4,5-triol (source_name) BDBM62871 (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:BDBM62871 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM62871 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2832907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1OC(Nc2cccc3ccccc23)C(O)C(O)C1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003247/BDB003247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003247/BDB003247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003247/BDB003247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003247/BDB003247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003247/BDB003247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM62871 IC50 14800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM62871 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1