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BDBM214101

E3L009030
Internal ID: BDB009030
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009030/BDB009030.sdf
Basic Properties
Compound ID
E3L009030
Internal ID
BDB009030
Molecular formula
C25H27N3O3
Molecular weight
417.509000
Exact mass
417.205242
XLogP
3.8738
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
AMVAZPMIPCIOQZ-UHFFFAOYSA-N
SMILES
Cc1ccc(OCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1C
Aliases
BDBM214101 (preferred) 2-(3,4-dimethylphenoxy)-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]acetamide (source_name) BDBM214101 (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:BDBM214101 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214101 Open - 10.7270/Q2BZ64XD
PubChem CID69044838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009030/BDB009030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009030/BDB009030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009030/BDB009030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009030/BDB009030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009030/BDB009030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214101 Ki 35 nM High DOI: 10.7270/Q2BZ64XD 1