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BDBM50623070

E3L063655
Internal ID: BDB063655
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063655/BDB063655.sdf
Basic Properties
Compound ID
E3L063655
Internal ID
BDB063655
Molecular formula
C18H21NO3S
Molecular weight
331.437000
Exact mass
331.124215
XLogP
4.5641
TPSA
58.8900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
NOLSQKHQZWSPLG-RVDMUPIBSA-N
SMILES
CC1(COc2ccc(/C=C3/SC(O)=NC3=O)cc2)CCCCC1
Aliases
BDBM50623070 (preferred) (5E)-5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50623070 (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:BDBM50623070 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623070 Open - 10.1039/d3md00751k PMID: 38516606
PubChem CID87224586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc(/C=C3/SC(O)=NC3=O)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063655/BDB063655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063655/BDB063655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063655/BDB063655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063655/BDB063655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063655/BDB063655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50623070 IC50 25000 nM Low DOI: 10.1039/d3md00751k
PMID: 38516606 		1