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BDBM50110822

E3L045974
Internal ID: BDB045974
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045974/BDB045974.sdf
Basic Properties
Compound ID
E3L045974
Internal ID
BDB045974
Molecular formula
C19H27N3O2
Molecular weight
329.444000
Exact mass
329.210327
XLogP
2.3943
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
QKSNNWPLGOKMHZ-OKILXGFUSA-N
SMILES
C[C@@H]1CCC[C@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O
Aliases
BDBM50110822 (preferred) 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50110822 (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:BDBM50110822 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110822 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID122186785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCC[C@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045974/BDB045974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045974/BDB045974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045974/BDB045974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045974/BDB045974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045974/BDB045974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110822 Kd 330 nM Moderate DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1