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BDBM50522329

E3L059085
Internal ID: BDB059085
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059085/BDB059085.sdf
Basic Properties
Compound ID
E3L059085
Internal ID
BDB059085
Molecular formula
C18H22N4O2S
Molecular weight
358.467000
Exact mass
358.146347
XLogP
1.8944
TPSA
61.4600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
PBMBCYUKPBTOQE-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1
Aliases
BDBM50522329 (preferred) 2-[4-(2-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (source_name) BDBM50522329 (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:BDBM50522329 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522329 Open - 10.1021/acs.jmedchem.8b01888 PMID: 30883102
PubChem CID155521523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059085/BDB059085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059085/BDB059085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059085/BDB059085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059085/BDB059085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059085/BDB059085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522329 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1