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BDBM214319

E3L009243
Internal ID: BDB009243
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009243/BDB009243.sdf
Basic Properties
Compound ID
E3L009243
Internal ID
BDB009243
Molecular formula
C25H27N3O3
Molecular weight
417.509000
Exact mass
417.205242
XLogP
3.2206
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
OUPLVTHEZPCRQB-UHFFFAOYSA-N
SMILES
COc1ccccc1CCNC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214319 (preferred) N-[2-(2-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214319 (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:BDBM214319 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214319 Open - 10.7270/Q2BZ64XD
PubChem CID69044851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CCNC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009243/BDB009243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009243/BDB009243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009243/BDB009243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009243/BDB009243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009243/BDB009243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214319 Ki 79 nM High DOI: 10.7270/Q2BZ64XD 1