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BDBM130109

E3L005567
Internal ID: BDB005567
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005567/BDB005567.sdf
Basic Properties
Compound ID
E3L005567
Internal ID
BDB005567
Molecular formula
C18H23N3O3
Molecular weight
329.400000
Exact mass
329.173942
XLogP
1.5972
TPSA
66.5900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2640.00000000 nM
1 activity record(s) imported
InChIKey
BFRFHSWHHGYXEC-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(OCCN3CCOCC3)cc2c2c1CCCN2
Aliases
BDBM130109 (preferred) 9-(2-morpholin-4-ylethoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130109 (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:BDBM130109 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130109 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(OCCN3CCOCC3)cc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005567/BDB005567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005567/BDB005567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005567/BDB005567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005567/BDB005567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005567/BDB005567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130109 IC50 2640 nM Low DOI: 10.7270/Q2SQ8Z3Z 1