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3-(N-ethylanilino)-2H-isoquinolin-1-one

E3L003398
Internal ID: BDB003398
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003398/BDB003398.sdf
Basic Properties
Compound ID
E3L003398
Internal ID
BDB003398
Molecular formula
C17H16N2O
Molecular weight
264.328000
Exact mass
264.126263
XLogP
3.6861
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 18700.00000000 nM
2 activity record(s) imported
InChIKey
JQZQWLUUKUSJKH-UHFFFAOYSA-N
SMILES
CCN(c1ccccc1)c1cc2ccccc2c(=O)[nH]1
Aliases
BDBM71415 (preferred) 3-(N-ethylanilino)-2H-isoquinolin-1-one (source_name) BDBM71415 (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:BDBM71415 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71415 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4461971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1ccccc1)c1cc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003398/BDB003398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003398/BDB003398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003398/BDB003398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003398/BDB003398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003398/BDB003398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71415 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71415 IC50 18700 nM Low DOI: 10.7270/Q2JS9NZB 1