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BDBM50515714

E3L058746
Internal ID: BDB058746
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058746/BDB058746.sdf
Basic Properties
Compound ID
E3L058746
Internal ID
BDB058746
Molecular formula
C25H19N7S2
Molecular weight
481.610000
Exact mass
481.114336
XLogP
5.9512
TPSA
80.1100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 8080.00000000 nM
1 activity record(s) imported
InChIKey
WPZYVQWMJJHRGS-UHFFFAOYSA-N
SMILES
S=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1
Aliases
BDBM50515714 (preferred) 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (source_name) BDBM50515714 (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:BDBM50515714 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515714 Open - 10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem CID155559388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058746/BDB058746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058746/BDB058746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058746/BDB058746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058746/BDB058746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058746/BDB058746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50515714 IC50 8080 nM Low DOI: 10.1016/j.ejmech.2019.111621
PMID: 31442685 		1