< Back to small molecule database

BDBM52817

E3L002979
Internal ID: BDB002979
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002979/BDB002979.sdf
Basic Properties
Compound ID
E3L002979
Internal ID
BDB002979
Molecular formula
C14H11NO6S2
Molecular weight
353.377000
Exact mass
353.002779
XLogP
1.9649
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 36600.00000000 nM
2 activity record(s) imported
InChIKey
PLHJCQICLZZWLN-MDDLVQQVSA-N
SMILES
O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
Aliases
BDBM52817 (preferred) 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (source_name) BDBM52817 (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:BDBM52817 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM52817 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5994065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(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/BDB002979/BDB002979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002979/BDB002979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002979/BDB002979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002979/BDB002979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002979/BDB002979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52817 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52817 IC50 36600 nM Low DOI: 10.7270/Q2JS9NZB 1