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BDBM214388

E3L009297
Internal ID: BDB009297
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009297/BDB009297.sdf
Basic Properties
Compound ID
E3L009297
Internal ID
BDB009297
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
4.0542
TPSA
87.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2490.00000000 nM
1 activity record(s) imported
InChIKey
ZXFCEAAWPFYTSJ-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1NC(=O)OCc1ccccc1
Aliases
BDBM214388 (preferred) benzyl N-[2-(dimethylamino)-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]carbamate (source_name) BDBM214388 (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:BDBM214388 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214388 Open - 10.7270/Q2BZ64XD
PubChem CID69044130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1NC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009297/BDB009297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009297/BDB009297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009297/BDB009297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009297/BDB009297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009297/BDB009297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214388 Ki 2490 nM Low DOI: 10.7270/Q2BZ64XD 1