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4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carbonitrile

E3L030318
Internal ID: BDB030318
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030318/BDB030318.sdf
Basic Properties
Compound ID
E3L030318
Internal ID
BDB030318
Molecular formula
C12H6N2OS
Molecular weight
226.260000
Exact mass
226.020084
XLogP
2.6145
TPSA
56.6500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
FYSSSWKZHVZAFL-UHFFFAOYSA-N
SMILES
N#Cc1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610126 (preferred) 4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carbonitrile (source_name) BDBM610126 (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:BDBM610126 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610126 Open - 10.7270/Q21N857Q
PubChem CID50941660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030318/BDB030318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030318/BDB030318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030318/BDB030318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030318/BDB030318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030318/BDB030318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610126 IC50 500 nM Moderate DOI: 10.7270/Q21N857Q 1