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BDBM130112

E3L005570
Internal ID: BDB005570
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005570/BDB005570.sdf
Basic Properties
Compound ID
E3L005570
Internal ID
BDB005570
Molecular formula
C20H27N3O2
Molecular weight
341.455000
Exact mass
341.210327
XLogP
2.7752
TPSA
48.5700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 3110.00000000 nM
1 activity record(s) imported
InChIKey
AGMRWVKQLBVVEO-UHFFFAOYSA-N
SMILES
CN1CCCc2c1c1cc(OCCN3CCCCC3)ccc1[nH]c2=O
Aliases
BDBM130112 (preferred) 1-Methyl-9-(2-piperidin-1-ylethoxy)-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one (source_name) BDBM130112 (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:BDBM130112 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130112 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1c1cc(OCCN3CCCCC3)ccc1[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005570/BDB005570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005570/BDB005570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005570/BDB005570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005570/BDB005570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005570/BDB005570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130112 IC50 3110 nM Low DOI: 10.7270/Q2SQ8Z3Z 1