< Back to small molecule database

BDBM610113

E3L030310
Internal ID: BDB030310
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030310/BDB030310.sdf
Basic Properties
Compound ID
E3L030310
Internal ID
BDB030310
Molecular formula
C18H13N3O2S
Molecular weight
335.388000
Exact mass
335.072848
XLogP
3.0678
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
OEEVDQIPPISRIK-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccn1)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610113 (preferred) 4-oxo-N-(pyridin-2-ylmethyl)-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610113 (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:BDBM610113 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610113 Open - 10.7270/Q21N857Q
PubChem CID57664109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccn1)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030310/BDB030310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030310/BDB030310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030310/BDB030310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030310/BDB030310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030310/BDB030310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610113 IC50 1000 nM Moderate DOI: 10.7270/Q21N857Q 1