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BDBM138347

E3L005995
Internal ID: BDB005995
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005995/BDB005995.sdf
Basic Properties
Compound ID
E3L005995
Internal ID
BDB005995
Molecular formula
C17H23N3O3
Molecular weight
317.389000
Exact mass
317.173942
XLogP
0.8521
TPSA
75.8700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 113.00000000 nM
1 activity record(s) imported
InChIKey
DYBBOUMPDJICSQ-UHFFFAOYSA-N
SMILES
COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
Aliases
BDBM138347 (preferred) 2-[1-(2-methoxyethyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM138347 (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:BDBM138347 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM138347 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID67194062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005995/BDB005995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005995/BDB005995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005995/BDB005995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005995/BDB005995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005995/BDB005995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138347 Kd 113 nM Moderate DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1