< Back to small molecule database

BDBM50202151

E3L048407
Internal ID: BDB048407
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB048407/BDB048407.sdf
Basic Properties
Compound ID
E3L048407
Internal ID
BDB048407
Molecular formula
C27H23NO5S2
Molecular weight
505.617000
Exact mass
505.101765
XLogP
5.5205
TPSA
76.0700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 18700.00000000 nM
2 activity record(s) imported
InChIKey
NELDZQRTYVKUHA-LFVJCYFKSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
Aliases
BDBM50202151 (preferred) 3-(5-(3,4-Bis(benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid (source_name) BDBM50202151 (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:BDBM50202151 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202151 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID24677765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048407/BDB048407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048407/BDB048407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048407/BDB048407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048407/BDB048407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048407/BDB048407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50202151 EC50 18700 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50202151 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1