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BDBM214159

E3L009085
Internal ID: BDB009085
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009085/BDB009085.sdf
Basic Properties
Compound ID
E3L009085
Internal ID
BDB009085
Molecular formula
C16H17BrN2O
Molecular weight
333.229000
Exact mass
332.052425
XLogP
3.1964
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
IRKMFIPSTLJVTI-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(CCc2cccc(Br)c2)c2c1CCCC2
Aliases
BDBM214159 (preferred) 4-[2-(3-bromophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214159 (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:BDBM214159 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214159 Open - 10.7270/Q2BZ64XD
PubChem CID69044540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(CCc2cccc(Br)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009085/BDB009085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009085/BDB009085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009085/BDB009085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009085/BDB009085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009085/BDB009085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214159 Ki 248 nM Moderate DOI: 10.7270/Q2BZ64XD 1