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BDBM50297839

E3L051351
Internal ID: BDB051351
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051351/BDB051351.sdf
Basic Properties
Compound ID
E3L051351
Internal ID
BDB051351
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
2.0168
TPSA
57.5800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Ki unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
QPNABAMQTYQTKY-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(c1)[nH]c(=O)c1cccn12)N1CCCC1
Aliases
BDBM50297839 (preferred) 7-(pyrrolidine-1-carbonyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297839 (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:BDBM50297839 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297839 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45273804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(c1)[nH]c(=O)c1cccn12)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051351/BDB051351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051351/BDB051351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051351/BDB051351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051351/BDB051351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051351/BDB051351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297839 EC50 280 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297839 Ki 23 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1