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BDBM50297837

E3L051349
Internal ID: BDB051349
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051349/BDB051349.sdf
Basic Properties
Compound ID
E3L051349
Internal ID
BDB051349
Molecular formula
C16H17N3O
Molecular weight
267.332000
Exact mass
267.137162
XLogP
2.3766
TPSA
40.5100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
PCWMEZNUFYUIRN-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12
Aliases
BDBM50297837 (preferred) 8-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297837 (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:BDBM50297837 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297837 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID25156282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051349/BDB051349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051349/BDB051349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051349/BDB051349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051349/BDB051349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051349/BDB051349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297837 EC50 29 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297837 Ki 48 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1