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6-(3-Acetylphenyl)-3-anilino-isocarbostyril

E3L003391
Internal ID: BDB003391
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003391/BDB003391.sdf
Basic Properties
Compound ID
E3L003391
Internal ID
BDB003391
Molecular formula
C23H18N2O2
Molecular weight
354.409000
Exact mass
354.136828
XLogP
5.1413
TPSA
61.9600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3020.00000000 nM
2 activity record(s) imported
InChIKey
GUHQLBYKFGJDOL-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1
Aliases
BDBM71274 (preferred) 6-(3-Acetylphenyl)-3-anilino-isocarbostyril (source_name) BDBM71274 (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:BDBM71274 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71274 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID16727383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003391/BDB003391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003391/BDB003391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003391/BDB003391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003391/BDB003391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003391/BDB003391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71274 IC50 3020 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71274 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1