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BDBM50335640

E3L053015
Internal ID: BDB053015
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053015/BDB053015.sdf
Basic Properties
Compound ID
E3L053015
Internal ID
BDB053015
Molecular formula
C12H7NO3S
Molecular weight
245.259000
Exact mass
245.014664
XLogP
2.4410
TPSA
70.1600
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
SIINIMHTUGVQHA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM50335640 (preferred) 4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylic acid (source_name) BDBM50335640 (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:BDBM50335640 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335640 Open - 10.7270/Q21N857Q; 10.1021/jm101251q PMID: 21174434
PubChem CID50941753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053015/BDB053015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053015/BDB053015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053015/BDB053015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053015/BDB053015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053015/BDB053015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335640 IC50 1000 nM Moderate DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335640 IC50 700 nM Moderate DOI: 10.1021/jm101251q
PMID: 21174434 		1