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BDBM50249372

E3L049861
Internal ID: BDB049861
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049861/BDB049861.sdf
Basic Properties
Compound ID
E3L049861
Internal ID
BDB049861
Molecular formula
C20H13F3N2O2S
Molecular weight
402.397000
Exact mass
402.064983
XLogP
5.0323
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3070.00000000 nM
1 activity record(s) imported
InChIKey
NIOMYXUIQUUSCN-MFOYZWKCSA-N
SMILES
O=C1NC(=O)/C(=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)S1
Aliases
BDBM50249372 (preferred) (5Z)-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249372 (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:BDBM50249372 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249372 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
PubChem CID18973540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)/C(=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049861/BDB049861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049861/BDB049861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049861/BDB049861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049861/BDB049861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049861/BDB049861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249372 IC50 3070 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1