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BDBM34878

E3L001881
Internal ID: BDB001881
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001881/BDB001881.sdf
Basic Properties
Compound ID
E3L001881
Internal ID
BDB001881
Molecular formula
C12H10N2O5S2
Molecular weight
326.355000
Exact mass
326.003113
XLogP
2.5992
TPSA
102.0300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 15800.00000000 nM
2 activity record(s) imported
InChIKey
JHIXMNZIIKALPE-UHFFFAOYSA-N
SMILES
CCOc1c(O)ccc(C=C2SC(S)=NC2=O)c1[N+](=O)[O-]
Aliases
BDBM34878 (preferred) 5-[(3-Ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (source_name) BDBM34878 (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:BDBM34878 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34878 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2895081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(O)ccc(C=C2SC(S)=NC2=O)c1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001881/BDB001881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001881/BDB001881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001881/BDB001881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001881/BDB001881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001881/BDB001881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34878 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34878 IC50 15800 nM Low DOI: 10.7270/Q2JS9NZB 1