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(3,5-Dimethylpyrazol-1-yl)-(3-methylphenyl)methanone

E3L057417
Internal ID: BDB057417
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057417/BDB057417.sdf
Basic Properties
Compound ID
E3L057417
Internal ID
BDB057417
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 6690.00000000 nM
1 activity record(s) imported
InChIKey
JHMXMEFWWLGQOR-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)n2nc(C)cc2C)c1
Aliases
BDBM50468628 (preferred) (3,5-Dimethylpyrazol-1-yl)-(3-methylphenyl)methanone (source_name) BDBM50468628 (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:BDBM50468628 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468628 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID910374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)n2nc(C)cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057417/BDB057417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057417/BDB057417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057417/BDB057417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057417/BDB057417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057417/BDB057417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468628 IC50 6690 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1