< Back to small molecule database

BDBM72613

E3L003429
Internal ID: BDB003429
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003429/BDB003429.sdf
Basic Properties
Compound ID
E3L003429
Internal ID
BDB003429
Molecular formula
C13H18N4O4S
Molecular weight
326.378000
Exact mass
326.104876
XLogP
0.3941
TPSA
98.9800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
NRHSIVRPKMBJFZ-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(SCC(=O)OC(C)(C)C)nc2n(C)c1=O
Aliases
BDBM72613 (preferred) tert-butyl 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetate (source_name) BDBM72613 (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:BDBM72613 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72613 Open - 10.7270/Q2R78M1S
PubChem CID155704799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2[nH]c(SCC(=O)OC(C)(C)C)nc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003429/BDB003429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003429/BDB003429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003429/BDB003429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003429/BDB003429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003429/BDB003429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72613 IC50 >25000 nM Low DOI: 10.7270/Q2R78M1S 1