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BDBM46224

E3L002880
Internal ID: BDB002880
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002880/BDB002880.sdf
Basic Properties
Compound ID
E3L002880
Internal ID
BDB002880
Molecular formula
C21H19BrN2O5S
Molecular weight
491.363000
Exact mass
490.019805
XLogP
4.5659
TPSA
97.2200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 15800.00000000 nM
2 activity record(s) imported
InChIKey
ILBKHLJIVOZMET-UHFFFAOYSA-N
SMILES
CCc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
Aliases
BDBM46224 (preferred) 2-[2-Bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (source_name) BDBM46224 (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:BDBM46224 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM46224 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID135459634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002880/BDB002880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002880/BDB002880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002880/BDB002880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002880/BDB002880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002880/BDB002880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46224 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46224 EC50 15800 nM Low DOI: 10.7270/Q29C6VXX 1