< Back to small molecule database

BDBM50171742

E3L047333
Internal ID: BDB047333
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047333/BDB047333.sdf
Basic Properties
Compound ID
E3L047333
Internal ID
BDB047333
Molecular formula
C8H12N2OS
Molecular weight
184.264000
Exact mass
184.067034
XLogP
0.6563
TPSA
41.4600
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 467.00000000 nM
1 activity record(s) imported
InChIKey
MWNZUHRKNPCRKY-UHFFFAOYSA-N
SMILES
CC1=NC(=O)C2CSCCC2N1
Aliases
BDBM50171742 (preferred) 2-Methyl-3,4a,5,7,8,8a-hexahydro-thiopyrano[4,3-d]pyrimidin-4-one (source_name) BDBM50171742 (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:BDBM50171742 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171742 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID44403396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NC(=O)C2CSCCC2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047333/BDB047333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047333/BDB047333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047333/BDB047333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047333/BDB047333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047333/BDB047333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171742 IC50 467 nM Moderate DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1