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BDBM50110824

E3L045976
Internal ID: BDB045976
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045976/BDB045976.sdf
Basic Properties
Compound ID
E3L045976
Internal ID
BDB045976
Molecular formula
C13H16N2O3
Molecular weight
248.282000
Exact mass
248.116092
XLogP
0.7778
TPSA
72.6300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 87.00000000 nM
2 activity record(s) imported
InChIKey
VARCSQSOWLMGTH-UHFFFAOYSA-N
SMILES
COCCCN1Cc2cccc(C(N)=O)c2C1=O
Aliases
BDBM50110824 (preferred) 2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide (source_name) BDBM50110824 (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:BDBM50110824 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110824 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID20854918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1Cc2cccc(C(N)=O)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045976/BDB045976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045976/BDB045976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045976/BDB045976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045976/BDB045976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045976/BDB045976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110824 IC50 5300 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110824 Kd 87 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1