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BDBM50535021

E3L059739
Internal ID: BDB059739
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059739/BDB059739.sdf
Basic Properties
Compound ID
E3L059739
Internal ID
BDB059739
Molecular formula
C20H22N6O
Molecular weight
362.437000
Exact mass
362.185509
XLogP
1.5935
TPSA
66.2900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 139.00000000 nM
1 activity record(s) imported
InChIKey
SGPLMYUKLQIIKO-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3nc4cncc5c4n3CCNC5=O)cc2)CC1
Aliases
BDBM50535021 (preferred) 2-[4-(4-Methylpiperazin-1-yl)phenyl]-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50535021 (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:BDBM50535021 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535021 Open - 10.1016/j.bmc.2016.08.016 PMID: 27561983
PubChem CID155562830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3nc4cncc5c4n3CCNC5=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059739/BDB059739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059739/BDB059739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059739/BDB059739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059739/BDB059739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059739/BDB059739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50535021 IC50 139 nM Moderate DOI: 10.1016/j.bmc.2016.08.016
PMID: 27561983 		1