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3-Oxo-2-m-tolylisoindoline-4-carboxamide

E3L051863
Internal ID: BDB051863
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051863/BDB051863.sdf
Basic Properties
Compound ID
E3L051863
Internal ID
BDB051863
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
2.2543
TPSA
63.4000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 261.00000000 nM
1 activity record(s) imported
InChIKey
AJTRMWCPDZKDMI-UHFFFAOYSA-N
SMILES
Cc1cccc(N2Cc3cccc(C(N)=O)c3C2=O)c1
Aliases
BDBM50309921 (preferred) 3-Oxo-2-m-tolylisoindoline-4-carboxamide (source_name) BDBM50309921 (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:BDBM50309921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309921 Open - 10.1016/j.bmcl.2009.12.042 PMID: 20045315
PubChem CID24937579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N2Cc3cccc(C(N)=O)c3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051863/BDB051863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051863/BDB051863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051863/BDB051863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051863/BDB051863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051863/BDB051863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309921 Ki 261 nM Moderate DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1