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BDBM214093

E3L009022
Internal ID: BDB009022
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009022/BDB009022.sdf
Basic Properties
Compound ID
E3L009022
Internal ID
BDB009022
Molecular formula
C23H28N4O3
Molecular weight
408.502000
Exact mass
408.216141
XLogP
2.4365
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 126.00000000 nM
1 activity record(s) imported
InChIKey
IMOHSNJTYIOKIJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM214093 (preferred) 1-acetyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-4-carboxamide (source_name) BDBM214093 (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:BDBM214093 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214093 Open - 10.7270/Q2BZ64XD
PubChem CID69309545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009022/BDB009022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009022/BDB009022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009022/BDB009022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009022/BDB009022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009022/BDB009022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214093 Ki 126 nM Moderate DOI: 10.7270/Q2BZ64XD 1