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BDBM214302

E3L009226
Internal ID: BDB009226
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009226/BDB009226.sdf
Basic Properties
Compound ID
E3L009226
Internal ID
BDB009226
Molecular formula
C29H28N4O3
Molecular weight
480.568000
Exact mass
480.216141
XLogP
5.2440
TPSA
96.1100
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
KIEBQADNTDZONH-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ccc(NC(=O)c3cccc(Cc4n[nH]c(=O)c5c4CCCC5)c3)cc2)cc1
Aliases
BDBM214302 (preferred) N-[4-(4-methoxyanilino)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214302 (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:BDBM214302 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214302 Open - 10.7270/Q2BZ64XD
PubChem CID69043832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ccc(NC(=O)c3cccc(Cc4n[nH]c(=O)c5c4CCCC5)c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009226/BDB009226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009226/BDB009226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009226/BDB009226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009226/BDB009226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009226/BDB009226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214302 Ki 120 nM Moderate DOI: 10.7270/Q2BZ64XD 1