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BDBM130137

E3L005595
Internal ID: BDB005595
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005595/BDB005595.sdf
Basic Properties
Compound ID
E3L005595
Internal ID
BDB005595
Molecular formula
C18H24N4O
Molecular weight
312.417000
Exact mass
312.195011
XLogP
1.6336
TPSA
51.3700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1720.00000000 nM
1 activity record(s) imported
InChIKey
NPLHIRBOIYUBNQ-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM130137 (preferred) 8-[(4-methylpiperazin-1-yl)methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130137 (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:BDBM130137 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130137 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005595/BDB005595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005595/BDB005595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005595/BDB005595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005595/BDB005595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005595/BDB005595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130137 IC50 1720 nM Low DOI: 10.7270/Q2SQ8Z3Z 1