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5-methyl-2-(4-methylbenzoyl)-1H-pyrazol-3-one

E3L057418
Internal ID: BDB057418
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057418/BDB057418.sdf
Basic Properties
Compound ID
E3L057418
Internal ID
BDB057418
Molecular formula
C12H12N2O2
Molecular weight
216.240000
Exact mass
216.089878
XLogP
1.4817
TPSA
54.8600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 14100.00000000 nM
1 activity record(s) imported
InChIKey
KEGNDIGJIMTBJP-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1
Aliases
BDBM50468629 (preferred) 5-methyl-2-(4-methylbenzoyl)-1H-pyrazol-3-one (source_name) BDBM50468629 (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:BDBM50468629 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468629 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID23342610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057418/BDB057418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057418/BDB057418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057418/BDB057418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057418/BDB057418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057418/BDB057418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468629 IC50 14100 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1