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BDBM50249338

E3L049854
Internal ID: BDB049854
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049854/BDB049854.sdf
Basic Properties
Compound ID
E3L049854
Internal ID
BDB049854
Molecular formula
C20H16N2O2S
Molecular weight
348.427000
Exact mass
348.093249
XLogP
4.3219
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 13950.00000000 nM
1 activity record(s) imported
InChIKey
SRYRRIBIHICDKY-ZDLGFXPLSA-N
SMILES
Cc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
Aliases
BDBM50249338 (preferred) (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249338 (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:BDBM50249338 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249338 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
PubChem CID49891329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049854/BDB049854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049854/BDB049854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049854/BDB049854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049854/BDB049854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049854/BDB049854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249338 IC50 13950 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1