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BDBM214339

E3L009263
Internal ID: BDB009263
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009263/BDB009263.sdf
Basic Properties
Compound ID
E3L009263
Internal ID
BDB009263
Molecular formula
C26H29N3O4
Molecular weight
447.535000
Exact mass
447.215806
XLogP
3.2292
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
JWELOUWAXJITKQ-UHFFFAOYSA-N
SMILES
COc1cccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1OC
Aliases
BDBM214339 (preferred) N-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214339 (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:BDBM214339 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214339 Open - 10.7270/Q2BZ64XD
PubChem CID69044859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009263/BDB009263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009263/BDB009263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009263/BDB009263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009263/BDB009263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009263/BDB009263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214339 Ki 86 nM High DOI: 10.7270/Q2BZ64XD 1