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BDBM50297828

E3L051340
Internal ID: BDB051340
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051340/BDB051340.sdf
Basic Properties
Compound ID
E3L051340
Internal ID
BDB051340
Molecular formula
C17H19N3O
Molecular weight
281.359000
Exact mass
281.152812
XLogP
2.7667
TPSA
40.5100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
Ki unknown 9.00000000 nM
4 activity record(s) imported
InChIKey
RTSVNZKUVGQOHS-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12
Aliases
BDBM50297828 (preferred) 7-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (source_name) BDBM50297828 (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:BDBM50297828 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297828 Open - 10.1016/j.bmcl.2009.06.016; 10.7270/Q2XW4PS2 PMID: 19553114; 34998058
PubChem CID25156002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051340/BDB051340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051340/BDB051340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051340/BDB051340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051340/BDB051340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051340/BDB051340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297828 EC50 11 nM High DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297828 EC50 11 nM High DOI: 10.7270/Q2XW4PS2
PMID: 34998058 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297828 Ki 9 nM Very high DOI: 10.7270/Q2XW4PS2
PMID: 34998058 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297828 Ki 9 nM Very high DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1