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BDBM214260

E3L009184
Internal ID: BDB009184
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009184/BDB009184.sdf
Basic Properties
Compound ID
E3L009184
Internal ID
BDB009184
Molecular formula
C25H27N3O3
Molecular weight
417.509000
Exact mass
417.205242
XLogP
3.7598
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 237.00000000 nM
1 activity record(s) imported
InChIKey
ZTTBXNXDBSRNSI-UHFFFAOYSA-N
SMILES
Cc1ccc(OCC(=O)Nc2cccc(CCc3n[nH]c(=O)c4c3CCCC4)c2)cc1
Aliases
BDBM214260 (preferred) 2-(4-methylphenoxy)-N-[3-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]acetamide (source_name) BDBM214260 (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:BDBM214260 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214260 Open - 10.7270/Q2BZ64XD
PubChem CID69046897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=O)Nc2cccc(CCc3n[nH]c(=O)c4c3CCCC4)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009184/BDB009184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009184/BDB009184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009184/BDB009184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009184/BDB009184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009184/BDB009184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214260 Ki 237 nM Moderate DOI: 10.7270/Q2BZ64XD 1