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7-(1H-tetrazol-5-yl)thieno[3,2-c]quinolin-4(5H)-one

E3L007287
Internal ID: BDB007287
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007287/BDB007287.sdf
Basic Properties
Compound ID
E3L007287
Internal ID
BDB007287
Molecular formula
C12H7N5OS
Molecular weight
269.289000
Exact mass
269.037131
XLogP
1.9229
TPSA
87.3200
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
YBFLHFDCBXZEEX-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(-c3nn[nH]n3)ccc2c2sccc12
Aliases
BDBM165331 (preferred) 7-(1H-tetrazol-5-yl)thieno[3,2-c]quinolin-4(5H)-one (source_name) BDBM165331 (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:BDBM165331 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165331 Open - 10.7270/Q21N857Q
PubChem CID57500657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(-c3nn[nH]n3)ccc2c2sccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007287/BDB007287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007287/BDB007287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007287/BDB007287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007287/BDB007287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007287/BDB007287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165331 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1