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BDBM72614

E3L003430
Internal ID: BDB003430
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003430/BDB003430.sdf
Basic Properties
Compound ID
E3L003430
Internal ID
BDB003430
Molecular formula
C14H14N4O2S
Molecular weight
302.359000
Exact mass
302.083747
XLogP
1.2526
TPSA
72.6800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
BDKCWWUFYQKJJF-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(SCc3ccccc3)nc2n(C)c1=O
Aliases
BDBM72614 (preferred) 8-(benzylsulfanyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione (source_name) BDBM72614 (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:BDBM72614 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72614 Open - 10.7270/Q2R78M1S
PubChem CID253861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2[nH]c(SCc3ccccc3)nc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003430/BDB003430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003430/BDB003430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003430/BDB003430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003430/BDB003430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003430/BDB003430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72614 IC50 >25000 nM Low DOI: 10.7270/Q2R78M1S 1