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Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-7-ol

E3L063361
Internal ID: BDB063361
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063361/BDB063361.sdf
Basic Properties
Compound ID
E3L063361
Internal ID
BDB063361
Molecular formula
C8H5N3OS
Molecular weight
191.215000
Exact mass
191.015333
XLogP
1.6496
TPSA
50.4200
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 3
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
IWIXTZQBCXYDRG-UHFFFAOYSA-N
SMILES
Oc1ccc2c(c1)sc1nncn12
Aliases
BDBM50616430 (preferred) Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-7-ol (source_name) BDBM50616430 (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:BDBM50616430 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616430 Open - 10.1021/acs.jmedchem.2c01460 PMID: 17228875
PubChem CID33702003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc2c(c1)sc1nncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063361/BDB063361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063361/BDB063361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063361/BDB063361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063361/BDB063361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063361/BDB063361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50616430 IC50 570 nM Moderate DOI: 10.1021/acs.jmedchem.2c01460
PMID: 17228875 		1