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BDBM50295193

E3L051269
Internal ID: BDB051269
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051269/BDB051269.sdf
Basic Properties
Compound ID
E3L051269
Internal ID
BDB051269
Molecular formula
C17H19N5O3
Molecular weight
341.371000
Exact mass
341.148789
XLogP
0.2378
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
XNYOOYGDOKWZAS-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1cnn2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50295193 (preferred) N-(2-morpholinoethyl)-5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide (source_name) BDBM50295193 (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:BDBM50295193 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295193 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135965923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1cnn2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051269/BDB051269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051269/BDB051269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051269/BDB051269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051269/BDB051269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051269/BDB051269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295193 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1