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BDBM50295213

E3L051289
Internal ID: BDB051289
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051289/BDB051289.sdf
Basic Properties
Compound ID
E3L051289
Internal ID
BDB051289
Molecular formula
C16H19N5O2
Molecular weight
313.361000
Exact mass
313.153875
XLogP
0.8094
TPSA
73.7100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
MWYHTQGJBUIJQS-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)C(=O)c1cc2[nH]c(=O)c3ccccc3n2n1
Aliases
BDBM50295213 (preferred) N-(2-(dimethylamino)ethyl)-N-methyl-5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carboxamide (source_name) BDBM50295213 (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:BDBM50295213 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295213 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135910455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)C(=O)c1cc2[nH]c(=O)c3ccccc3n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051289/BDB051289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051289/BDB051289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051289/BDB051289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051289/BDB051289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051289/BDB051289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295213 IC50 100 nM High DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1