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BDBM610130

E3L030319
Internal ID: BDB030319
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030319/BDB030319.sdf
Basic Properties
Compound ID
E3L030319
Internal ID
BDB030319
Molecular formula
C16H15NO4S
Molecular weight
317.366000
Exact mass
317.072179
XLogP
2.3852
TPSA
68.5300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
KGHFBXGGLPKNHV-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2c3sccc3c(=O)n(CCCO)c2c1
Aliases
BDBM610130 (preferred) Methyl 5-(3-hydroxypropyl)-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylate (source_name) BDBM610130 (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:BDBM610130 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610130 Open - 10.7270/Q21N857Q
PubChem CID50941756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c3sccc3c(=O)n(CCCO)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030319/BDB030319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030319/BDB030319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030319/BDB030319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030319/BDB030319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030319/BDB030319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610130 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1