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BDBM50295202

E3L051278
Internal ID: BDB051278
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051278/BDB051278.sdf
Basic Properties
Compound ID
E3L051278
Internal ID
BDB051278
Molecular formula
C17H10N4O
Molecular weight
286.294000
Exact mass
286.085461
XLogP
2.7145
TPSA
73.9500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
YDRQYGUVONIMTQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
Aliases
BDBM50295202 (preferred) 4-(5-Oxo-4,5-dihydropyrazolo[1,5-a]quinazolin-2-yl)benzonitrile (source_name) BDBM50295202 (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:BDBM50295202 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295202 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135965990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051278/BDB051278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051278/BDB051278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051278/BDB051278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051278/BDB051278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051278/BDB051278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295202 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1