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2-benzyl-1,3(2H,4H)-isoquinolinedione

E3L002091
Internal ID: BDB002091
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002091/BDB002091.sdf
Basic Properties
Compound ID
E3L002091
Internal ID
BDB002091
Molecular formula
C16H13NO2
Molecular weight
251.285000
Exact mass
251.094629
XLogP
2.4117
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 3890.00000000 nM
2 activity record(s) imported
InChIKey
WLKLQVQYVROPCI-UHFFFAOYSA-N
SMILES
O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
Aliases
BDBM41005 (preferred) 2-benzyl-1,3(2H,4H)-isoquinolinedione (source_name) BDBM41005 (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:BDBM41005 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41005 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID272514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2ccccc2C(=O)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002091/BDB002091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002091/BDB002091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002091/BDB002091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002091/BDB002091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002091/BDB002091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41005 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41005 IC50 3890 nM Low DOI: 10.7270/Q2JS9NZB 1