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BDBM50297840

E3L051352
Internal ID: BDB051352
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051352/BDB051352.sdf
Basic Properties
Compound ID
E3L051352
Internal ID
BDB051352
Molecular formula
C18H20N4O2
Molecular weight
324.384000
Exact mass
324.158626
XLogP
1.6064
TPSA
69.6100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 239.00000000 nM
1 activity record(s) imported
InChIKey
OGRHINVNBNXVNI-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn12
Aliases
BDBM50297840 (preferred) 4-oxo-N-(2-(pyrrolidin-1-yl)ethyl)-4,5-dihydropyrrolo[1,2-a]quinoxaline-7-carboxamide (source_name) BDBM50297840 (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:BDBM50297840 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297840 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45268634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051352/BDB051352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051352/BDB051352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051352/BDB051352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051352/BDB051352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051352/BDB051352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297840 Ki 239 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1