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BDBM50297846

E3L051358
Internal ID: BDB051358
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051358/BDB051358.sdf
Basic Properties
Compound ID
E3L051358
Internal ID
BDB051358
Molecular formula
C14H19N3O
Molecular weight
245.326000
Exact mass
245.152812
XLogP
1.6691
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
GACYULOPBWQXQH-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
Aliases
BDBM50297846 (preferred) 7-((dimethylamino)methyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297846 (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:BDBM50297846 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297846 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45268640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051358/BDB051358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051358/BDB051358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051358/BDB051358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051358/BDB051358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051358/BDB051358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297846 EC50 646 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297846 Ki 190 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1