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BDBM50249400

E3L049862
Internal ID: BDB049862
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049862/BDB049862.sdf
Basic Properties
Compound ID
E3L049862
Internal ID
BDB049862
Molecular formula
C19H13ClN2O2S
Molecular weight
368.845000
Exact mass
368.038626
XLogP
4.6669
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QFMVAAOQCSFDDI-MFOYZWKCSA-N
SMILES
O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1
Aliases
BDBM50249400 (preferred) (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249400 (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:BDBM50249400 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249400 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
PubChem CID18973566 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)cc3)c3ccccc23)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049862/BDB049862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049862/BDB049862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049862/BDB049862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049862/BDB049862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049862/BDB049862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249400 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1