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BDBM610114

E3L030311
Internal ID: BDB030311
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030311/BDB030311.sdf
Basic Properties
Compound ID
E3L030311
Internal ID
BDB030311
Molecular formula
C20H16N2O2S
Molecular weight
348.427000
Exact mass
348.093249
XLogP
3.7153
TPSA
61.9600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
JXXHPVFOJMOMJO-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610114 (preferred) 4-oxo-N-(2-phenylethyl)-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610114 (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:BDBM610114 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610114 Open - 10.7270/Q21N857Q
PubChem CID57664221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030311/BDB030311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030311/BDB030311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030311/BDB030311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030311/BDB030311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030311/BDB030311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610114 IC50 500 nM Moderate DOI: 10.7270/Q21N857Q 1