< Back to small molecule database

BDBM419688

E3L017568
Internal ID: BDB017568
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017568/BDB017568.sdf
Basic Properties
Compound ID
E3L017568
Internal ID
BDB017568
Molecular formula
C26H29N5O
Molecular weight
427.552000
Exact mass
427.237211
XLogP
3.6969
TPSA
75.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
RKTZVELYHSVFQW-UHFFFAOYSA-N
SMILES
Cc1cc(C#N)ccc1N1CCN(Cc2cc(C)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM419688 (preferred) 3-methyl-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (source_name) BDBM419688 (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:BDBM419688 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419688 Open - 10.7270/Q2736T8M
PubChem CID134595858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C#N)ccc1N1CCN(Cc2cc(C)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017568/BDB017568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017568/BDB017568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017568/BDB017568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017568/BDB017568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017568/BDB017568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419688 IC50 101 nM Moderate DOI: 10.7270/Q2736T8M 1