< Back to small molecule database

BDBM50486657

E3L057642
Internal ID: BDB057642
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057642/BDB057642.sdf
Basic Properties
Compound ID
E3L057642
Internal ID
BDB057642
Molecular formula
C18H20N2O2S
Molecular weight
328.437000
Exact mass
328.124549
XLogP
2.9435
TPSA
53.1700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
CADSCJFLKDKUMP-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCCCC1
Aliases
BDBM50486657 (preferred) 9-(Piperidine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (source_name) BDBM50486657 (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:BDBM50486657 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486657 Open - 10.1007/s00044-011-9673-6
PubChem CID42606131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057642/BDB057642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057642/BDB057642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057642/BDB057642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057642/BDB057642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057642/BDB057642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486657 IC50 175 nM Moderate DOI: 10.1007/s00044-011-9673-6 1