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BDBM50314487

E3L052145
Internal ID: BDB052145
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052145/BDB052145.sdf
Basic Properties
Compound ID
E3L052145
Internal ID
BDB052145
Molecular formula
C24H33N3O2S
Molecular weight
427.614000
Exact mass
427.229348
XLogP
3.6465
TPSA
48.5700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 173.00000000 nM
1 activity record(s) imported
InChIKey
NWXTZVNCIYJDII-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2
Aliases
BDBM50314487 (preferred) 9-(1-(2-(piperidin-1-yl)ethyl)piperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314487 (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:BDBM50314487 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314487 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID42606835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052145/BDB052145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052145/BDB052145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052145/BDB052145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052145/BDB052145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052145/BDB052145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314487 IC50 173 nM Moderate DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1