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1,7,8,9-Tetrahydro-1,5-diaza-trindene-4,6-dione

E3L047608
Internal ID: BDB047608
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047608/BDB047608.sdf
Basic Properties
Compound ID
E3L047608
Internal ID
BDB047608
Molecular formula
C13H10N2O2
Molecular weight
226.235000
Exact mass
226.074228
XLogP
1.5402
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
17 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
NMFHMHLMLQVGMW-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c(c3[nH]ccc23)CCC1
Aliases
BDBM50177478 (preferred) 1,7,8,9-Tetrahydro-1,5-diaza-trindene-4,6-dione (source_name) BDBM50177478 (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:BDBM50177478 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177478 Open - 10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem CID11506860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c(c3[nH]ccc23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047608/BDB047608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047608/BDB047608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047608/BDB047608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047608/BDB047608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047608/BDB047608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177478 IC50 40 nM High DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1