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5-(1h-Indol-2-yl)-4-phenyl-4h-[1,2,4]triazole-3-thiol

E3L058747
Internal ID: BDB058747
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058747/BDB058747.sdf
Basic Properties
Compound ID
E3L058747
Internal ID
BDB058747
Molecular formula
C16H12N4S
Molecular weight
292.367000
Exact mass
292.078267
XLogP
4.0782
TPSA
49.4000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
XKHXUWHQZMDVCW-UHFFFAOYSA-N
SMILES
S=c1[nH]nc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
Aliases
BDBM50515715 (preferred) 5-(1h-Indol-2-yl)-4-phenyl-4h-[1,2,4]triazole-3-thiol (source_name) BDBM50515715 (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:BDBM50515715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515715 Open - 10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem CID2393489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=c1[nH]nc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058747/BDB058747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058747/BDB058747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058747/BDB058747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058747/BDB058747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058747/BDB058747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50515715 IC50 2100 nM Low DOI: 10.1016/j.ejmech.2019.111621
PMID: 31442685 		1