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BDBM124956

E3L005221
Internal ID: BDB005221
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005221/BDB005221.sdf
Basic Properties
Compound ID
E3L005221
Internal ID
BDB005221
Molecular formula
C21H24N4O2
Molecular weight
364.449000
Exact mass
364.189926
XLogP
2.3619
TPSA
79.5300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
ONCJPEMKOFZNPQ-UHFFFAOYSA-N
SMILES
CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccccn2)CC1
Aliases
BDBM124956 (preferred) 1-methyl-3-oxo-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide (source_name) BDBM124956 (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:BDBM124956 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM124956 Open - 10.7270/Q24F1PDC
PubChem CID49872638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005221/BDB005221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005221/BDB005221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005221/BDB005221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005221/BDB005221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005221/BDB005221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM124956 Kd 170 nM Moderate DOI: 10.7270/Q24F1PDC 1