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BDBM214197

E3L009123
Internal ID: BDB009123
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009123/BDB009123.sdf
Basic Properties
Compound ID
E3L009123
Internal ID
BDB009123
Molecular formula
C16H19N3O
Molecular weight
269.348000
Exact mass
269.152812
XLogP
2.0161
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 243.00000000 nM
1 activity record(s) imported
InChIKey
MLDGJBVRWQBTMU-UHFFFAOYSA-N
SMILES
Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214197 (preferred) 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214197 (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:BDBM214197 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214197 Open - 10.7270/Q2BZ64XD
PubChem CID69048182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009123/BDB009123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009123/BDB009123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009123/BDB009123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009123/BDB009123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009123/BDB009123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214197 Ki 243 nM Moderate DOI: 10.7270/Q2BZ64XD 1