< Back to small molecule database

BDBM72618

E3L003434
Internal ID: BDB003434
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003434/BDB003434.sdf
Basic Properties
Compound ID
E3L003434
Internal ID
BDB003434
Molecular formula
C17H15N5O4S
Molecular weight
385.405000
Exact mass
385.084475
XLogP
0.3486
TPSA
110.0600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
HMLXOPBSZRKOKN-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(SCCN3C(=O)c4ccccc4C3=O)nc2n(C)c1=O
Aliases
BDBM72618 (preferred) 8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3-dimethyl-7H-purine-2,6-dione (source_name) BDBM72618 (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:BDBM72618 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72618 Open - 10.7270/Q2R78M1S
PubChem CID167133156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2[nH]c(SCCN3C(=O)c4ccccc4C3=O)nc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003434/BDB003434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003434/BDB003434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003434/BDB003434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003434/BDB003434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003434/BDB003434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72618 IC50 >25000 nM Low DOI: 10.7270/Q2R78M1S 1