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BDBM72612

E3L003428
Internal ID: BDB003428
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003428/BDB003428.sdf
Basic Properties
Compound ID
E3L003428
Internal ID
BDB003428
Molecular formula
C12H16N4O4S
Molecular weight
312.351000
Exact mass
312.089226
XLogP
0.0056
TPSA
98.9800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
RZWVUPOQICYBNR-UHFFFAOYSA-N
SMILES
CCOC(=O)CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
Aliases
BDBM72612 (preferred) ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]propanoate (source_name) BDBM72612 (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:BDBM72612 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72612 Open - 10.7270/Q2R78M1S
PubChem CID155185573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003428/BDB003428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003428/BDB003428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003428/BDB003428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003428/BDB003428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003428/BDB003428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72612 IC50 >25000 nM Low DOI: 10.7270/Q2R78M1S 1