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BDBM50535025

E3L059743
Internal ID: BDB059743
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059743/BDB059743.sdf
Basic Properties
Compound ID
E3L059743
Internal ID
BDB059743
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
1.9033
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
OTJJFMUTRNDGRE-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
Aliases
BDBM50535025 (preferred) 2-[4-[(Dimethylamino)methyl]phenyl]-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50535025 (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:BDBM50535025 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535025 Open - 10.1016/j.bmc.2016.08.016 PMID: 27561983
PubChem CID155569271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059743/BDB059743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059743/BDB059743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059743/BDB059743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059743/BDB059743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059743/BDB059743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50535025 IC50 28 nM High DOI: 10.1016/j.bmc.2016.08.016
PMID: 27561983 		1