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BDBM610089

E3L030295
Internal ID: BDB030295
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030295/BDB030295.sdf
Basic Properties
Compound ID
E3L030295
Internal ID
BDB030295
Molecular formula
C16H14N2O3S
Molecular weight
314.366000
Exact mass
314.072513
XLogP
2.2152
TPSA
62.4000
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
LMLIMFQXPDFNIY-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(c1)[nH]c(=O)c1ccsc12)N1CCOCC1
Aliases
BDBM610089 (preferred) 7-(morpholine-4-carbonyl)-5H-thieno[3,2-c]quinolin-4-one (source_name) BDBM610089 (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:BDBM610089 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610089 Open - 10.7270/Q21N857Q
PubChem CID57664129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(c1)[nH]c(=O)c1ccsc12)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030295/BDB030295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030295/BDB030295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030295/BDB030295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030295/BDB030295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030295/BDB030295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610089 IC50 400 nM Moderate DOI: 10.7270/Q21N857Q 1