< Back to small molecule database

BDBM50314490

E3L052148
Internal ID: BDB052148
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052148/BDB052148.sdf
Basic Properties
Compound ID
E3L052148
Internal ID
BDB052148
Molecular formula
C25H28N2O2S
Molecular weight
420.578000
Exact mass
420.187149
XLogP
4.4033
TPSA
45.3300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
KRTTZUJTZCNRDG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2c2c1CSCC2
Aliases
BDBM50314490 (preferred) 9-(1-phenethylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314490 (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:BDBM50314490 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314490 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID42607170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2c2c1CSCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052148/BDB052148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052148/BDB052148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052148/BDB052148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052148/BDB052148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052148/BDB052148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314490 IC50 38 nM High DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1