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BDBM130173

E3L005629
Internal ID: BDB005629
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005629/BDB005629.sdf
Basic Properties
Compound ID
E3L005629
Internal ID
BDB005629
Molecular formula
C21H30N3O2+
Molecular weight
356.490000
Exact mass
356.233254
XLogP
3.4138
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
RUTSEWSETKQOEM-UHFFFAOYSA-O
SMILES
COc1cc(C[N+](C)(C)C2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130173 (preferred) cyclopentyl-[(10-methoxy-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-dimethylazanium (source_name) BDBM130173 (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:BDBM130173 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130173 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C[N+](C)(C)C2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005629/BDB005629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005629/BDB005629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005629/BDB005629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005629/BDB005629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005629/BDB005629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130173 IC50 290 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1