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BDBM50297847

E3L051359
Internal ID: BDB051359
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051359/BDB051359.sdf
Basic Properties
Compound ID
E3L051359
Internal ID
BDB051359
Molecular formula
C17H23N3O
Molecular weight
285.391000
Exact mass
285.184112
XLogP
2.5934
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
CFSCMJAXYYFBFU-UHFFFAOYSA-N
SMILES
O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
Aliases
BDBM50297847 (preferred) 3-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-5H-pyrido[1,2-a]quinoxalin-6(6aH)-one (source_name) BDBM50297847 (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:BDBM50297847 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297847 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45272045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051359/BDB051359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051359/BDB051359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051359/BDB051359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051359/BDB051359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051359/BDB051359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297847 EC50 58 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297847 Ki 115 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1