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BDBM419716

E3L017596
Internal ID: BDB017596
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017596/BDB017596.sdf
Basic Properties
Compound ID
E3L017596
Internal ID
BDB017596
Molecular formula
C25H27N5O2
Molecular weight
429.524000
Exact mass
429.216475
XLogP
3.0887
TPSA
84.3900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 7.47000000 nM
1 activity record(s) imported
InChIKey
WEFPHDYTHUNVAM-UHFFFAOYSA-N
SMILES
COc1cc(C#N)ccc1N1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM419716 (preferred) 3-methoxy-4-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (source_name) BDBM419716 (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:BDBM419716 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419716 Open - 10.7270/Q2736T8M
PubChem CID124134863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1N1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017596/BDB017596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017596/BDB017596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017596/BDB017596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017596/BDB017596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017596/BDB017596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419716 IC50 7.47 nM Very high DOI: 10.7270/Q2736T8M 1