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BDBM610087

E3L030293
Internal ID: BDB030293
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030293/BDB030293.sdf
Basic Properties
Compound ID
E3L030293
Internal ID
BDB030293
Molecular formula
C17H14N4O2S
Molecular weight
338.392000
Exact mass
338.083747
XLogP
2.4384
TPSA
90.6400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
LPYZFUPIJZYUNX-UHFFFAOYSA-N
SMILES
O=C(NCCc1cnc[nH]1)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610087 (preferred) N-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610087 (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:BDBM610087 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610087 Open - 10.7270/Q21N857Q
PubChem CID57664037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1cnc[nH]1)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030293/BDB030293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030293/BDB030293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030293/BDB030293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030293/BDB030293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030293/BDB030293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610087 IC50 200 nM Moderate DOI: 10.7270/Q21N857Q 1