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ethyl 4-[(1-oxo-2H-isoquinolin-3-yl)amino]benzoate

E3L003389
Internal ID: BDB003389
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003389/BDB003389.sdf
Basic Properties
Compound ID
E3L003389
Internal ID
BDB003389
Molecular formula
C18H16N2O3
Molecular weight
308.337000
Exact mass
308.116092
XLogP
3.4484
TPSA
71.1900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8780.00000000 nM
2 activity record(s) imported
InChIKey
XDYOENSWOAWNLC-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
Aliases
BDBM71272 (preferred) ethyl 4-[(1-oxo-2H-isoquinolin-3-yl)amino]benzoate (source_name) BDBM71272 (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:BDBM71272 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71272 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4460044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003389/BDB003389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003389/BDB003389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003389/BDB003389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003389/BDB003389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003389/BDB003389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71272 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71272 IC50 8780 nM Low DOI: 10.7270/Q2JS9NZB 1