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BDBM130172

E3L005628
Internal ID: BDB005628
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005628/BDB005628.sdf
Basic Properties
Compound ID
E3L005628
Internal ID
BDB005628
Molecular formula
C20H27N3O3
Molecular weight
357.454000
Exact mass
357.205242
XLogP
2.5040
TPSA
66.5900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 780.00000000 nM
1 activity record(s) imported
InChIKey
IDPFIWDWDZPGKK-UHFFFAOYSA-N
SMILES
COc1cc(CN2CC(C)OC(C)C2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130172 (preferred) 8-[(2,6-dimethylmorpholin-4-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130172 (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:BDBM130172 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130172 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CC(C)OC(C)C2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005628/BDB005628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005628/BDB005628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005628/BDB005628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005628/BDB005628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005628/BDB005628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130172 IC50 780 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1