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2,3-Bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone

E3L048553
Internal ID: BDB048553
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB048553/BDB048553.sdf
Basic Properties
Compound ID
E3L048553
Internal ID
BDB048553
Molecular formula
C14H14O4S2
Molecular weight
310.396000
Exact mass
310.033351
XLogP
1.7282
TPSA
74.6000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 12700.00000000 nM
2 activity record(s) imported
InChIKey
MAASHDQFQDDECQ-UHFFFAOYSA-N
SMILES
O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
Aliases
BDBM50208827 (preferred) 2,3-Bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone (source_name) BDBM50208827 (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:BDBM50208827 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208827 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID262093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048553/BDB048553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048553/BDB048553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048553/BDB048553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048553/BDB048553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048553/BDB048553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50208827 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50208827 IC50 12700 nM Low DOI: 10.7270/Q2JS9NZB 1