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BDBM50314481

E3L052139
Internal ID: BDB052139
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052139/BDB052139.sdf
Basic Properties
Compound ID
E3L052139
Internal ID
BDB052139
Molecular formula
C12H11NO2S
Molecular weight
233.292000
Exact mass
233.051050
XLogP
2.0230
TPSA
53.0900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
VNZCDYGKQLKZKC-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(O)cc2c2c1CSCC2
Aliases
BDBM50314481 (preferred) 9-hydroxy-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314481 (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:BDBM50314481 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314481 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID42605563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(O)cc2c2c1CSCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052139/BDB052139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052139/BDB052139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052139/BDB052139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052139/BDB052139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052139/BDB052139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314481 IC50 99 nM High DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1