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BDBM50295216

E3L051292
Internal ID: BDB051292
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051292/BDB051292.sdf
Basic Properties
Compound ID
E3L051292
Internal ID
BDB051292
Molecular formula
C18H21N5O2
Molecular weight
339.399000
Exact mass
339.169525
XLogP
1.2474
TPSA
82.5000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
NPZPIVCRGSTVGU-UHFFFAOYSA-N
SMILES
CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1
Aliases
BDBM50295216 (preferred) N-((1-methylpiperidin-4-yl)methyl)-5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carboxamide (source_name) BDBM50295216 (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:BDBM50295216 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295216 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135910419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051292/BDB051292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051292/BDB051292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051292/BDB051292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051292/BDB051292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051292/BDB051292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295216 IC50 70 nM High DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1