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BDBM72617

E3L003433
Internal ID: BDB003433
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003433/BDB003433.sdf
Basic Properties
Compound ID
E3L003433
Internal ID
BDB003433
Molecular formula
C15H16N4O2S
Molecular weight
316.386000
Exact mass
316.099397
XLogP
1.5610
TPSA
72.6800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
YVQTYGLVQRNFCB-UHFFFAOYSA-N
SMILES
Cc1ccc(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
Aliases
BDBM72617 (preferred) 1,3-dimethyl-8-((4-methylbenzyl)thio)-1H-purine-2,6(3H,7H)-dione (source_name) BDBM72617 (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:BDBM72617 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72617 Open - 10.7270/Q2R78M1S
PubChem CID2147959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003433/BDB003433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003433/BDB003433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003433/BDB003433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003433/BDB003433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003433/BDB003433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72617 IC50 >25000 nM Low DOI: 10.7270/Q2R78M1S 1