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BDBM50515712

E3L058744
Internal ID: BDB058744
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058744/BDB058744.sdf
Basic Properties
Compound ID
E3L058744
Internal ID
BDB058744
Molecular formula
C19H18N4OS
Molecular weight
350.447000
Exact mass
350.120132
XLogP
3.8885
TPSA
66.7300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
BVXCJAGSMKQLOW-UHFFFAOYSA-N
SMILES
CC(O)CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
Aliases
BDBM50515712 (preferred) 1-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (source_name) BDBM50515712 (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:BDBM50515712 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515712 Open - 10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem CID155563867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058744/BDB058744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058744/BDB058744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058744/BDB058744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058744/BDB058744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058744/BDB058744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50515712 IC50 330 nM Moderate DOI: 10.1016/j.ejmech.2019.111621
PMID: 31442685 		1