< Back to small molecule database

2,3-dihydro-1H-11-thia-5-aza-benzo[a]trindene-4,6-dione

E3L047615
Internal ID: BDB047615
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047615/BDB047615.sdf
Basic Properties
Compound ID
E3L047615
Internal ID
BDB047615
Molecular formula
C17H11NO2S
Molecular weight
293.347000
Exact mass
293.051050
XLogP
3.4268
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WFXKVOMVNTUJDD-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)CCC1
Aliases
BDBM50177485 (preferred) 2,3-dihydro-1H-11-thia-5-aza-benzo[a]trindene-4,6-dione (source_name) BDBM50177485 (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:BDBM50177485 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177485 Open - 10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem CID44407535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047615/BDB047615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047615/BDB047615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047615/BDB047615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047615/BDB047615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047615/BDB047615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177485 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1