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BDBM72619

E3L003435
Internal ID: BDB003435
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003435/BDB003435.sdf
Basic Properties
Compound ID
E3L003435
Internal ID
BDB003435
Molecular formula
C12H17N5O3S
Molecular weight
311.367000
Exact mass
311.105210
XLogP
-0.6258
TPSA
96.0100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 25700.00000000 nM
1 activity record(s) imported
InChIKey
GINZCGGZNGQGDK-UHFFFAOYSA-N
SMILES
Cn1c(=O)[nH]c2nc(SCCN3CCOCC3)[nH]c2c1=O
Aliases
BDBM72619 (preferred) 1-Methyl-8-(2-morpholin-4-ylethylsulfanyl)-3,7-dihydropurine-2,6-dione (source_name) BDBM72619 (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:BDBM72619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72619 Open - 10.7270/Q2R78M1S
PubChem CID155185374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)[nH]c2nc(SCCN3CCOCC3)[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003435/BDB003435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003435/BDB003435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003435/BDB003435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003435/BDB003435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003435/BDB003435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72619 IC50 25700 nM Low DOI: 10.7270/Q2R78M1S 1