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

E3L057419
Internal ID: BDB057419
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057419/BDB057419.sdf
Basic Properties
Compound ID
E3L057419
Internal ID
BDB057419
Molecular formula
C11H11N3O2
Molecular weight
217.228000
Exact mass
217.085127
XLogP
0.7555
TPSA
80.8800
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 15900.00000000 nM
1 activity record(s) imported
InChIKey
LKCGDUPROIAFBC-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1
Aliases
BDBM50468630 (preferred) 2-(4-aminobenzoyl)-5-methyl-1H-pyrazol-3-one (source_name) BDBM50468630 (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:BDBM50468630 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468630 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID145981705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057419/BDB057419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057419/BDB057419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057419/BDB057419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057419/BDB057419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057419/BDB057419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468630 IC50 15900 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1