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BDBM50297841

E3L051353
Internal ID: BDB051353
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051353/BDB051353.sdf
Basic Properties
Compound ID
E3L051353
Internal ID
BDB051353
Molecular formula
C15H16N4O
Molecular weight
268.320000
Exact mass
268.132411
XLogP
1.7716
TPSA
53.4000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
Ki unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
PCURWXDHDRZERL-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCCC3)ccc2n2ccnc12
Aliases
BDBM50297841 (preferred) 7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297841 (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:BDBM50297841 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297841 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID25156561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCCC3)ccc2n2ccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051353/BDB051353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051353/BDB051353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051353/BDB051353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051353/BDB051353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051353/BDB051353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297841 Ki 280 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1