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BDBM50171744

E3L047334
Internal ID: BDB047334
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047334/BDB047334.sdf
Basic Properties
Compound ID
E3L047334
Internal ID
BDB047334
Molecular formula
C21H27N3OS
Molecular weight
369.534000
Exact mass
369.187483
XLogP
3.2059
TPSA
44.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
SEVLWERLWNROPL-UHFFFAOYSA-N
SMILES
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCSCC12
Aliases
BDBM50171744 (preferred) 2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-3,4a,5,7,8,8a-hexahydro-thiopyrano[4,3-d]pyrimidin-4-one (source_name) BDBM50171744 (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:BDBM50171744 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171744 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID44403374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCSCC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047334/BDB047334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047334/BDB047334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047334/BDB047334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047334/BDB047334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047334/BDB047334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171744 IC50 8.9 nM Very high DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1