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BDBM50445836

E3L056495
Internal ID: BDB056495
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056495/BDB056495.sdf
Basic Properties
Compound ID
E3L056495
Internal ID
BDB056495
Molecular formula
C20H19N3O4
Molecular weight
365.389000
Exact mass
365.137556
XLogP
1.5957
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
UXLVPRANWWIEEU-UHFFFAOYSA-N
SMILES
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1ccc2c(c1)OCCO2
Aliases
BDBM50445836 (preferred) N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide (source_name) BDBM50445836 (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:BDBM50445836 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445836 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID17408065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1ccc2c(c1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056495/BDB056495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056495/BDB056495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056495/BDB056495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056495/BDB056495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056495/BDB056495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445836 IC50 280 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1