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3-(Morpholin-4-yl)-1,2-dihydroisoquinolin-1-one

E3L003388
Internal ID: BDB003388
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003388/BDB003388.sdf
Basic Properties
Compound ID
E3L003388
Internal ID
BDB003388
Molecular formula
C13H14N2O2
Molecular weight
230.267000
Exact mass
230.105528
XLogP
1.3647
TPSA
45.3300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 8830.00000000 nM
2 activity record(s) imported
InChIKey
ZNPFINJPPZRGJT-UHFFFAOYSA-N
SMILES
O=c1[nH]c(N2CCOCC2)cc2ccccc12
Aliases
BDBM71270 (preferred) 3-(Morpholin-4-yl)-1,2-dihydroisoquinolin-1-one (source_name) BDBM71270 (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:BDBM71270 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71270 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3281033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(N2CCOCC2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003388/BDB003388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003388/BDB003388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003388/BDB003388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003388/BDB003388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003388/BDB003388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71270 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71270 IC50 8830 nM Low DOI: 10.7270/Q2JS9NZB 1