< Back to small molecule database

BDBM50249337

E3L049853
Internal ID: BDB049853
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049853/BDB049853.sdf
Basic Properties
Compound ID
E3L049853
Internal ID
BDB049853
Molecular formula
C22H20N2O2S
Molecular weight
376.481000
Exact mass
376.124549
XLogP
5.1369
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 740.00000000 nM
2 activity record(s) imported
InChIKey
QGPCXXWJJVJEAW-JAIQZWGSSA-N
SMILES
CC(C)c1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
Aliases
BDBM50249337 (preferred) (5Z)-5-[[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249337 (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:BDBM50249337 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249337 Open - 10.1016/j.bmcl.2017.04.038; 10.1016/j.ejmech.2019.01.024 PMID: 28438542; 30684797
PubChem CID137661866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049853/BDB049853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049853/BDB049853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049853/BDB049853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049853/BDB049853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049853/BDB049853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249337 IC50 74000 nM Low DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249337 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1