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BDBM50513910

E3L058620
Internal ID: BDB058620
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058620/BDB058620.sdf
Basic Properties
Compound ID
E3L058620
Internal ID
BDB058620
Molecular formula
C24H20ClN3O2
Molecular weight
417.896000
Exact mass
417.124405
XLogP
5.1358
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
ZOUVKUQPPAJNCP-UHFFFAOYSA-N
SMILES
O=C(CCCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
Aliases
BDBM50513910 (preferred) N-(3-chlorophenyl)-4-(1-oxo-4-phenylphthalazin-2-yl)butanamide (source_name) BDBM50513910 (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:BDBM50513910 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513910 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
PubChem CID155522032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058620/BDB058620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058620/BDB058620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058620/BDB058620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058620/BDB058620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058620/BDB058620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50513910 IC50 97 nM High DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1