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BDBM50616441

E3L063363
Internal ID: BDB063363
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063363/BDB063363.sdf
Basic Properties
Compound ID
E3L063363
Internal ID
BDB063363
Molecular formula
C10H10N4O2S
Molecular weight
250.283000
Exact mass
250.052447
XLogP
1.5434
TPSA
74.6700
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
FSNNMBVVDWKKCB-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c2c1sc1nnc(N)n12
Aliases
BDBM50616441 (preferred) 5,8-Dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine (source_name) BDBM50616441 (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:BDBM50616441 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616441 Open - 10.1021/acs.jmedchem.2c01460 PMID: 17228875
PubChem CID2771058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c2c1sc1nnc(N)n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063363/BDB063363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063363/BDB063363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063363/BDB063363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063363/BDB063363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063363/BDB063363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50616441 IC50 15000 nM Low DOI: 10.1021/acs.jmedchem.2c01460
PMID: 17228875 		1