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BDBM50515710

E3L058742
Internal ID: BDB058742
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058742/BDB058742.sdf
Basic Properties
Compound ID
E3L058742
Internal ID
BDB058742
Molecular formula
C22H20N4S
Molecular weight
372.497000
Exact mass
372.140868
XLogP
5.3531
TPSA
35.6400
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
AHQWGNLPDNWNFS-UHFFFAOYSA-N
SMILES
C=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1
Aliases
BDBM50515710 (preferred) 2-(4-Phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole (source_name) BDBM50515710 (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:BDBM50515710 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515710 Open - 10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem CID155538037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058742/BDB058742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058742/BDB058742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058742/BDB058742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058742/BDB058742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058742/BDB058742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50515710 IC50 350 nM Moderate DOI: 10.1016/j.ejmech.2019.111621
PMID: 31442685 		1