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BDBM50442529

E3L056373
Internal ID: BDB056373
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056373/BDB056373.sdf
Basic Properties
Compound ID
E3L056373
Internal ID
BDB056373
Molecular formula
C16H22N4O3S2
Molecular weight
382.511000
Exact mass
382.113333
XLogP
0.8300
TPSA
89.5300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 720.00000000 nM
2 activity record(s) imported
InChIKey
FPIMAZZKTLCEPA-UHFFFAOYSA-N
SMILES
Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)[nH]c(=O)c2c1C
Aliases
BDBM50442529 (preferred) 2-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-2-oxoethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one (source_name) BDBM50442529 (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:BDBM50442529 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442529 Open - 10.1016/j.bmcl.2013.09.007; 10.1016/j.ejmech.2023.115300 PMID: 24074844; 36989813
PubChem CID1157122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)[nH]c(=O)c2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056373/BDB056373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056373/BDB056373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056373/BDB056373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056373/BDB056373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056373/BDB056373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442529 IC50 720 nM Moderate DOI: 10.1016/j.bmcl.2013.09.007
PMID: 24074844 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442529 IC50 720 nM Moderate DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1