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BDBM50486656

E3L057641
Internal ID: BDB057641
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057641/BDB057641.sdf
Basic Properties
Compound ID
E3L057641
Internal ID
BDB057641
Molecular formula
C17H19N3O2S
Molecular weight
329.425000
Exact mass
329.119798
XLogP
1.3628
TPSA
65.2000
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
LUAUXPRCGZVXQX-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCNCC1
Aliases
BDBM50486656 (preferred) 9-(Piperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (source_name) BDBM50486656 (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:BDBM50486656 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486656 Open - 10.1007/s00044-011-9673-6
PubChem CID42605896 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)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057641/BDB057641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057641/BDB057641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057641/BDB057641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057641/BDB057641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057641/BDB057641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486656 IC50 8 nM Very high DOI: 10.1007/s00044-011-9673-6 1