< Back to small molecule database

BDBM50674

E3L002940
Internal ID: BDB002940
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002940/BDB002940.sdf
Basic Properties
Compound ID
E3L002940
Internal ID
BDB002940
Molecular formula
C19H14N2O4S3
Molecular weight
430.532000
Exact mass
430.011570
XLogP
4.6223
TPSA
83.6400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 5120.00000000 nM
2 activity record(s) imported
InChIKey
WVXZZGALNSGPLY-XNTDXEJSSA-N
SMILES
O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
Aliases
BDBM50674 (preferred) 4-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (source_name) BDBM50674 (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:BDBM50674 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50674 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID2012945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002940/BDB002940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002940/BDB002940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002940/BDB002940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002940/BDB002940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002940/BDB002940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50674 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50674 EC50 5120 nM Low DOI: 10.7270/Q29C6VXX 1