< Back to small molecule database

BDBM50297833

E3L051345
Internal ID: BDB051345
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051345/BDB051345.sdf
Basic Properties
Compound ID
E3L051345
Internal ID
BDB051345
Molecular formula
C18H22N4O
Molecular weight
310.401000
Exact mass
310.179361
XLogP
1.9662
TPSA
52.5400
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 133.00000000 nM
2 activity record(s) imported
InChIKey
XPSAWMZPZSEDQE-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12
Aliases
BDBM50297833 (preferred) 7-((2-(pyrrolidin-1-yl)ethylamino)methyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297833 (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:BDBM50297833 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297833 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45272850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051345/BDB051345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051345/BDB051345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051345/BDB051345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051345/BDB051345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051345/BDB051345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297833 EC50 171 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297833 Ki 133 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1