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7-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine

E3L063362
Internal ID: BDB063362
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063362/BDB063362.sdf
Basic Properties
Compound ID
E3L063362
Internal ID
BDB063362
Molecular formula
C9H8N4S
Molecular weight
204.258000
Exact mass
204.046967
XLogP
1.8346
TPSA
56.2100
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
ZKXNKMALIYTLJE-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)sc1nnc(N)n12
Aliases
BDBM50616435 (preferred) 7-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine (source_name) BDBM50616435 (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:BDBM50616435 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616435 Open - 10.1021/acs.jmedchem.2c01460 PMID: 17228875
PubChem CID2771038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)sc1nnc(N)n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063362/BDB063362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063362/BDB063362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063362/BDB063362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063362/BDB063362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063362/BDB063362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50616435 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.2c01460
PMID: 17228875 		1