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BDBM50297848

E3L051360
Internal ID: BDB051360
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051360/BDB051360.sdf
Basic Properties
Compound ID
E3L051360
Internal ID
BDB051360
Molecular formula
C15H21N3O
Molecular weight
259.353000
Exact mass
259.168462
XLogP
2.0592
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
BZEFDGXWAUOOOF-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc2c(c1)NC(=O)C1CCCCN21
Aliases
BDBM50297848 (preferred) 3-((dimethylamino)methyl)-7,8,9,10-tetrahydro-5H-pyrido[1,2-a]quinoxalin-6(6aH)-one (source_name) BDBM50297848 (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:BDBM50297848 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297848 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45271143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc2c(c1)NC(=O)C1CCCCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051360/BDB051360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051360/BDB051360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051360/BDB051360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051360/BDB051360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051360/BDB051360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297848 EC50 39 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297848 Ki 63 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1