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3-(4-fluoroanilino)-2H-isoquinolin-1-one

E3L002114
Internal ID: BDB002114
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002114/BDB002114.sdf
Basic Properties
Compound ID
E3L002114
Internal ID
BDB002114
Molecular formula
C15H11FN2O
Molecular weight
254.264000
Exact mass
254.085541
XLogP
3.4108
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 3760.00000000 nM
2 activity record(s) imported
InChIKey
PEHOEPBOSMZVKX-UHFFFAOYSA-N
SMILES
O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12
Aliases
BDBM42216 (preferred) 3-(4-fluoroanilino)-2H-isoquinolin-1-one (source_name) BDBM42216 (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:BDBM42216 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42216 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2323972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002114/BDB002114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002114/BDB002114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002114/BDB002114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002114/BDB002114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002114/BDB002114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42216 IC50 3760 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42216 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1