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BDBM50104285

E3L045829
Internal ID: BDB045829
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045829/BDB045829.sdf
Basic Properties
Compound ID
E3L045829
Internal ID
BDB045829
Molecular formula
C13H20N4O
Molecular weight
248.330000
Exact mass
248.163711
XLogP
0.4005
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
SQCWABLHLAOJBR-UHFFFAOYSA-N
SMILES
CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
Aliases
BDBM50104285 (preferred) 4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-methyl-1-piperazinyl)- (source_name) BDBM50104285 (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:BDBM50104285 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104285 Open - 10.1016/j.bmc.2015.06.063 PMID: 26183543
PubChem CID135417158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045829/BDB045829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045829/BDB045829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045829/BDB045829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045829/BDB045829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045829/BDB045829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50104285 IC50 3600 nM Low DOI: 10.1016/j.bmc.2015.06.063
PMID: 26183543 		1