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BDBM46237

E3L002881
Internal ID: BDB002881
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002881/BDB002881.sdf
Basic Properties
Compound ID
E3L002881
Internal ID
BDB002881
Molecular formula
C22H20N2O6S2
Molecular weight
472.544000
Exact mass
472.076278
XLogP
3.6320
TPSA
105.1700
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 9360.00000000 nM
2 activity record(s) imported
InChIKey
SXQHJEJEQMJASD-PDGQHHTCSA-N
SMILES
COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
Aliases
BDBM46237 (preferred) 4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (source_name) BDBM46237 (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:BDBM46237 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM46237 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1587127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002881/BDB002881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002881/BDB002881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002881/BDB002881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002881/BDB002881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002881/BDB002881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46237 EC50 9360 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46237 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1