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3,5-dimethyl-1-(2-methylbenzoyl)-1H-pyrazole

E3L057412
Internal ID: BDB057412
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057412/BDB057412.sdf
Basic Properties
Compound ID
E3L057412
Internal ID
BDB057412
Molecular formula
C13H14N2O
Molecular weight
214.268000
Exact mass
214.110613
XLogP
2.4969
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
VFJINESDGVRQDM-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(C(=O)c2ccccc2C)n1
Aliases
BDBM50468623 (preferred) 3,5-dimethyl-1-(2-methylbenzoyl)-1H-pyrazole (source_name) BDBM50468623 (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:BDBM50468623 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468623 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID3724041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(C(=O)c2ccccc2C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057412/BDB057412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057412/BDB057412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057412/BDB057412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057412/BDB057412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057412/BDB057412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468623 IC50 810 nM Moderate DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1