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BDBM44482

E3L002413
Internal ID: BDB002413
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002413/BDB002413.sdf
Basic Properties
Compound ID
E3L002413
Internal ID
BDB002413
Molecular formula
C15H15NO4S2
Molecular weight
337.422000
Exact mass
337.044250
XLogP
3.1462
TPSA
70.7500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
VXDQDIVHBFUZKI-PGACXJNKSA-N
SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
Aliases
BDBM44482 (preferred) 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (source_name) BDBM44482 (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:BDBM44482 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44482 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID6393068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002413/BDB002413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002413/BDB002413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002413/BDB002413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002413/BDB002413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002413/BDB002413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM44482 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM44482 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1