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BDBM76589

E3L003474
Internal ID: BDB003474
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003474/BDB003474.sdf
Basic Properties
Compound ID
E3L003474
Internal ID
BDB003474
Molecular formula
C17H14N2O3S
Molecular weight
326.377000
Exact mass
326.072513
XLogP
3.3502
TPSA
58.9700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 13300.00000000 nM
2 activity record(s) imported
InChIKey
QYEYTJAHIFEBPH-UHFFFAOYSA-N
SMILES
COc1ccccc1N(N=C1Sc2ccccc2C1=O)C(C)=O
Aliases
BDBM76589 (preferred) N-(2-methoxyphenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide (source_name) BDBM76589 (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:BDBM76589 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76589 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID759940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N(N=C1Sc2ccccc2C1=O)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003474/BDB003474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003474/BDB003474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003474/BDB003474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003474/BDB003474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003474/BDB003474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76589 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76589 IC50 13300 nM Low DOI: 10.7270/Q2JS9NZB 1