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BDBM70604

E3L003357
Internal ID: BDB003357
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003357/BDB003357.sdf
Basic Properties
Compound ID
E3L003357
Internal ID
BDB003357
Molecular formula
C19H18N2O3
Molecular weight
322.364000
Exact mass
322.131742
XLogP
2.7347
TPSA
67.7600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 18500.00000000 nM
2 activity record(s) imported
InChIKey
NTCDOWNXPSCQRK-UHFFFAOYSA-N
SMILES
CCc1ccc(OCC(=O)NN=C2CC(=O)c3ccccc32)cc1
Aliases
BDBM70604 (preferred) 2-(4-ethylphenoxy)-N-[(3-oxoinden-1-ylidene)amino]acetamide (source_name) BDBM70604 (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:BDBM70604 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70604 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3641809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OCC(=O)NN=C2CC(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003357/BDB003357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003357/BDB003357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003357/BDB003357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003357/BDB003357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003357/BDB003357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70604 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70604 IC50 18500 nM Low DOI: 10.7270/Q2JS9NZB 1