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BDBM54768

E3L003002
Internal ID: BDB003002
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003002/BDB003002.sdf
Basic Properties
Compound ID
E3L003002
Internal ID
BDB003002
Molecular formula
C11H24N2O5S
Molecular weight
296.389000
Exact mass
296.140593
XLogP
-1.1148
TPSA
106.5300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
19 / 0
Activity summary
EC50 unknown 1160.00000000 nM
2 activity record(s) imported
InChIKey
LUUUARBSUWGBDK-UHFFFAOYSA-N
SMILES
CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO
Aliases
BDBM54768 (preferred) 2-[3-[2-Hydroxyethyl(dimethyl)azaniumyl]propanoylamino]-2-methylpropane-1-sulfonate (source_name) BDBM54768 (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:BDBM54768 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM54768 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1973720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003002/BDB003002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003002/BDB003002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003002/BDB003002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003002/BDB003002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003002/BDB003002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM54768 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM54768 EC50 1160 nM Low DOI: 10.7270/Q29C6VXX 1