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BDBM50314489

E3L052147
Internal ID: BDB052147
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052147/BDB052147.sdf
Basic Properties
Compound ID
E3L052147
Internal ID
BDB052147
Molecular formula
C24H26N2O2S
Molecular weight
406.551000
Exact mass
406.171499
XLogP
4.3608
TPSA
45.3300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
SEPPFUUHMIHNJR-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2
Aliases
BDBM50314489 (preferred) 9-(1-benzylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314489 (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:BDBM50314489 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314489 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID42607061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052147/BDB052147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052147/BDB052147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052147/BDB052147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052147/BDB052147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052147/BDB052147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314489 IC50 53 nM High DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1