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BDBM72625

E3L003440
Internal ID: BDB003440
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003440/BDB003440.sdf
Basic Properties
Compound ID
E3L003440
Internal ID
BDB003440
Molecular formula
C13H19N5O2S2
Molecular weight
341.462000
Exact mass
341.098017
XLogP
0.7539
TPSA
68.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
OVDZYZANTZBNCJ-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(SCCN3CCOCC3)nc2n(C)c1=S
Aliases
BDBM72625 (preferred) 1,3-dimethyl-8-((2-(4-morpholinyl)ethyl)thio)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one (source_name) BDBM72625 (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:BDBM72625 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72625 Open - 10.7270/Q2R78M1S
PubChem CID264524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2[nH]c(SCCN3CCOCC3)nc2n(C)c1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003440/BDB003440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003440/BDB003440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003440/BDB003440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003440/BDB003440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003440/BDB003440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72625 IC50 1000 nM Moderate DOI: 10.7270/Q2R78M1S 1