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N-hydroxy-3-[[4-(4-phenylphenyl)benzoyl]amino]benzamide

E3L059793
Internal ID: BDB059793
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059793/BDB059793.sdf
Basic Properties
Compound ID
E3L059793
Internal ID
BDB059793
Molecular formula
C26H20N2O3
Molecular weight
408.457000
Exact mass
408.147393
XLogP
5.3919
TPSA
78.4300
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
HOFYQESGIQOGIE-UHFFFAOYSA-N
SMILES
O=C(NO)c1cccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1
Aliases
BDBM50536943 (preferred) N-hydroxy-3-[[4-(4-phenylphenyl)benzoyl]amino]benzamide (source_name) BDBM50536943 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50536943 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536943 Open - 10.1016/j.ejmech.2019.01.024 PMID: 30684797
PubChem CID155554427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NO)c1cccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059793/BDB059793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059793/BDB059793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059793/BDB059793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059793/BDB059793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059793/BDB059793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536943 IC50 3200 nM Low DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1