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BDBM50297831

E3L051343
Internal ID: BDB051343
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051343/BDB051343.sdf
Basic Properties
Compound ID
E3L051343
Internal ID
BDB051343
Molecular formula
C19H17N3O
Molecular weight
303.365000
Exact mass
303.137162
XLogP
3.0706
TPSA
49.3000
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 161.00000000 nM
2 activity record(s) imported
InChIKey
DDSZVIITYZXMIN-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12
Aliases
BDBM50297831 (preferred) 7-((benzylamino)methyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297831 (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:BDBM50297831 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297831 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID25156006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051343/BDB051343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051343/BDB051343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051343/BDB051343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051343/BDB051343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051343/BDB051343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297831 EC50 164 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297831 Ki 161 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1