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BDBM50295214

E3L051290
Internal ID: BDB051290
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051290/BDB051290.sdf
Basic Properties
Compound ID
E3L051290
Internal ID
BDB051290
Molecular formula
C22H27N5O3
Molecular weight
409.490000
Exact mass
409.211390
XLogP
1.9407
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
PIPCUQXGOFMTFB-UHFFFAOYSA-N
SMILES
O=C(NCCC1(N2CCOCC2)CCCC1)c1cc2[nH]c(=O)c3ccccc3n2n1
Aliases
BDBM50295214 (preferred) N-(2-(1-morpholinocyclopentyl)ethyl)-5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carboxamide (source_name) BDBM50295214 (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:BDBM50295214 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295214 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135965958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCC1(N2CCOCC2)CCCC1)c1cc2[nH]c(=O)c3ccccc3n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051290/BDB051290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051290/BDB051290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051290/BDB051290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051290/BDB051290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051290/BDB051290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295214 IC50 90 nM High DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1