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

E3L053016
Internal ID: BDB053016
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053016/BDB053016.sdf
Basic Properties
Compound ID
E3L053016
Internal ID
BDB053016
Molecular formula
C12H8N2O2S
Molecular weight
244.275000
Exact mass
244.030648
XLogP
1.8417
TPSA
75.9500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
ZDNMGTLLRXPHFB-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM50335641 (preferred) 4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM50335641 (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:BDBM50335641 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335641 Open - 10.7270/Q21N857Q; 10.1021/jm101251q PMID: 21174434
PubChem CID50941755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053016/BDB053016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053016/BDB053016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053016/BDB053016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053016/BDB053016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053016/BDB053016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335641 IC50 60 nM High DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335641 IC50 60 nM High DOI: 10.1021/jm101251q
PMID: 21174434 		1