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BDBM214344

E3L009268
Internal ID: BDB009268
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009268/BDB009268.sdf
Basic Properties
Compound ID
E3L009268
Internal ID
BDB009268
Molecular formula
C25H25N3O4
Molecular weight
431.492000
Exact mass
431.184506
XLogP
2.9407
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
ISBLVOFJEQFLJC-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccc2c(c1)OCO2)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214344 (preferred) N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214344 (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:BDBM214344 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214344 Open - 10.7270/Q2BZ64XD
PubChem CID69090056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccc2c(c1)OCO2)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009268/BDB009268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009268/BDB009268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009268/BDB009268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009268/BDB009268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009268/BDB009268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214344 Ki 22 nM High DOI: 10.7270/Q2BZ64XD 1