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

E3L053017
Internal ID: BDB053017
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053017/BDB053017.sdf
Basic Properties
Compound ID
E3L053017
Internal ID
BDB053017
Molecular formula
C12H9NO2S
Molecular weight
231.276000
Exact mass
231.035400
XLogP
2.2351
TPSA
53.0900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 400.00000000 nM
2 activity record(s) imported
InChIKey
PXPHNDRTHCIMIA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CO)ccc2c2sccc12
Aliases
BDBM50335642 (preferred) 7-(hydroxymethyl)thieno[3,2-c]quinolin-4(5H)-one (source_name) BDBM50335642 (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:BDBM50335642 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335642 Open - 10.7270/Q21N857Q; 10.1021/jm101251q PMID: 21174434
PubChem CID50941754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CO)ccc2c2sccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053017/BDB053017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053017/BDB053017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053017/BDB053017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053017/BDB053017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053017/BDB053017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335642 IC50 400 nM Moderate DOI: 10.1021/jm101251q
PMID: 21174434 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335642 IC50 400 nM Moderate DOI: 10.7270/Q21N857Q 1