< Back to small molecule database

BDBM50486661

E3L057646
Internal ID: BDB057646
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057646/BDB057646.sdf
Basic Properties
Compound ID
E3L057646
Internal ID
BDB057646
Molecular formula
C16H19N3O2S
Molecular weight
317.414000
Exact mass
317.119798
XLogP
1.3960
TPSA
87.9800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
PVEQRFQEDRJHID-UHFFFAOYSA-N
SMILES
NCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
Aliases
BDBM50486661 (preferred) N-(3-aminopropyl)-5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (source_name) BDBM50486661 (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:BDBM50486661 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486661 Open - 10.1007/s00044-011-9673-6
PubChem CID42606476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057646/BDB057646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057646/BDB057646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057646/BDB057646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057646/BDB057646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057646/BDB057646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486661 IC50 30 nM High DOI: 10.1007/s00044-011-9673-6 1