< Back to small molecule database

BDBM72624

E3L003439
Internal ID: BDB003439
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003439/BDB003439.sdf
Basic Properties
Compound ID
E3L003439
Internal ID
BDB003439
Molecular formula
C12H17N5OS2
Molecular weight
311.436000
Exact mass
311.087452
XLogP
1.5071
TPSA
69.7100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
UNYSXMUNEROJGW-UHFFFAOYSA-N
SMILES
Cn1c(=S)[nH]c2nc(SCCN3CCCC3)[nH]c2c1=O
Aliases
BDBM72624 (preferred) 1-Methyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-2-sulfanylidene-3,7-dihydropurin-6-one (source_name) BDBM72624 (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:BDBM72624 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72624 Open - 10.7270/Q2R78M1S
PubChem CID155185539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=S)[nH]c2nc(SCCN3CCCC3)[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003439/BDB003439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003439/BDB003439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003439/BDB003439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003439/BDB003439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003439/BDB003439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72624 IC50 900 nM Moderate DOI: 10.7270/Q2R78M1S 1