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BDBM50249350

E3L049856
Internal ID: BDB049856
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049856/BDB049856.sdf
Basic Properties
Compound ID
E3L049856
Internal ID
BDB049856
Molecular formula
C19H12Cl2N2O2S
Molecular weight
403.290000
Exact mass
401.999654
XLogP
5.3203
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 7810.00000000 nM
1 activity record(s) imported
InChIKey
SCCLOMOYGBUCPF-IDUWFGFVSA-N
SMILES
O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S1
Aliases
BDBM50249350 (preferred) (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249350 (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:BDBM50249350 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249350 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
PubChem CID49890340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049856/BDB049856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049856/BDB049856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049856/BDB049856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049856/BDB049856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049856/BDB049856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249350 IC50 7810 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1