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BDBM50515713

E3L058745
Internal ID: BDB058745
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058745/BDB058745.sdf
Basic Properties
Compound ID
E3L058745
Internal ID
BDB058745
Molecular formula
C19H16N4S
Molecular weight
332.432000
Exact mass
332.109568
XLogP
4.6937
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
OILGWFFTZFWBTR-UHFFFAOYSA-N
SMILES
C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
Aliases
BDBM50515713 (preferred) 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (source_name) BDBM50515713 (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:BDBM50515713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515713 Open - 10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem CID155513692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058745/BDB058745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058745/BDB058745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058745/BDB058745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058745/BDB058745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058745/BDB058745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50515713 IC50 2400 nM Low DOI: 10.1016/j.ejmech.2019.111621
PMID: 31442685 		1