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BDBM72620

E3L003436
Internal ID: BDB003436
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003436/BDB003436.sdf
Basic Properties
Compound ID
E3L003436
Internal ID
BDB003436
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 400.00000000 nM
1 activity record(s) imported
InChIKey
XHNSOGDMSSHQFY-UHFFFAOYSA-N
SMILES
Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(C)c1=O
Aliases
BDBM72620 (preferred) 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (source_name) BDBM72620 (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:BDBM72620 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72620 Open - 10.7270/Q2R78M1S
PubChem CID4361023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003436/BDB003436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003436/BDB003436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003436/BDB003436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003436/BDB003436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003436/BDB003436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72620 IC50 400 nM Moderate DOI: 10.7270/Q2R78M1S 1