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2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione

E3L003394
Internal ID: BDB003394
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003394/BDB003394.sdf
Basic Properties
Compound ID
E3L003394
Internal ID
BDB003394
Molecular formula
C17H15NO3
Molecular weight
281.311000
Exact mass
281.105193
XLogP
2.4203
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 6990.00000000 nM
2 activity record(s) imported
InChIKey
GTFIXYRYXVQGML-UHFFFAOYSA-N
SMILES
COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
Aliases
BDBM71372 (preferred) 2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione (source_name) BDBM71372 (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:BDBM71372 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71372 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1475552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003394/BDB003394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003394/BDB003394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003394/BDB003394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003394/BDB003394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003394/BDB003394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71372 IC50 6990 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71372 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1