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3-Hydroxy-2-(4-methyl-2-pyridyl)isoindolin-1-one

E3L003111
Internal ID: BDB003111
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003111/BDB003111.sdf
Basic Properties
Compound ID
E3L003111
Internal ID
BDB003111
Molecular formula
C14H12N2O2
Molecular weight
240.262000
Exact mass
240.089878
XLogP
2.0413
TPSA
53.4300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NEKYOTRRQORTES-UHFFFAOYSA-N
SMILES
Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
Aliases
BDBM59412 (preferred) 3-Hydroxy-2-(4-methyl-2-pyridyl)isoindolin-1-one (source_name) BDBM59412 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59412 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59412 Open - 10.7270/Q2HD7T4S
PubChem CID9550873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(N2C(=O)c3ccccc3C2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003111/BDB003111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003111/BDB003111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003111/BDB003111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003111/BDB003111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003111/BDB003111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59412 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1