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BDBM50297845

E3L051357
Internal ID: BDB051357
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051357/BDB051357.sdf
Basic Properties
Compound ID
E3L051357
Internal ID
BDB051357
Molecular formula
C16H21N3O
Molecular weight
271.364000
Exact mass
271.168462
XLogP
2.2033
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
Ki unknown 96.00000000 nM
2 activity record(s) imported
InChIKey
BWHGMPCLAXAFFD-UHFFFAOYSA-N
SMILES
O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
Aliases
BDBM50297845 (preferred) 7-(pyrrolidin-1-ylmethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297845 (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:BDBM50297845 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297845 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45272044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051357/BDB051357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051357/BDB051357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051357/BDB051357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051357/BDB051357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051357/BDB051357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297845 EC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297845 Ki 96 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1