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9-Acridinecarbonitrile, 2-acetyl-, 10-oxide

E3L003689
Internal ID: BDB003689
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003689/BDB003689.sdf
Basic Properties
Compound ID
E3L003689
Internal ID
BDB003689
Molecular formula
C16H10N2O2
Molecular weight
262.268000
Exact mass
262.074228
XLogP
2.7007
TPSA
67.8000
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 88800.00000000 nM
2 activity record(s) imported
InChIKey
KXCIDRGPJGHSRV-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-]
Aliases
BDBM83951 (preferred) 9-Acridinecarbonitrile, 2-acetyl-, 10-oxide (source_name) BDBM83951 (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:BDBM83951 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83951 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4538408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003689/BDB003689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003689/BDB003689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003689/BDB003689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003689/BDB003689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003689/BDB003689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83951 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83951 IC50 88800 nM Low DOI: 10.7270/Q2JS9NZB 1