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BDBM214098

E3L009027
Internal ID: BDB009027
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009027/BDB009027.sdf
Basic Properties
Compound ID
E3L009027
Internal ID
BDB009027
Molecular formula
C24H24N4O3
Molecular weight
416.481000
Exact mass
416.184841
XLogP
2.6080
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
ZSVBYVLPSCJYHT-UHFFFAOYSA-N
SMILES
O=C(CNC(=O)c1ccccc1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214098 (preferred) N-[2-oxo-2-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]anilino]ethyl]benzamide (source_name) BDBM214098 (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:BDBM214098 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214098 Open - 10.7270/Q2BZ64XD
PubChem CID69045475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNC(=O)c1ccccc1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009027/BDB009027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009027/BDB009027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009027/BDB009027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009027/BDB009027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009027/BDB009027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214098 Ki 11 nM High DOI: 10.7270/Q2BZ64XD 1