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3,5-Dimethylpyrazolyl 2-naphthyl ketone

E3L057413
Internal ID: BDB057413
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057413/BDB057413.sdf
Basic Properties
Compound ID
E3L057413
Internal ID
BDB057413
Molecular formula
C16H14N2O
Molecular weight
250.301000
Exact mass
250.110613
XLogP
3.3416
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 8070.00000000 nM
1 activity record(s) imported
InChIKey
XRQIAALWJHJSBJ-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1
Aliases
BDBM50468624 (preferred) 3,5-Dimethylpyrazolyl 2-naphthyl ketone (source_name) BDBM50468624 (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:BDBM50468624 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468624 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID3332652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057413/BDB057413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057413/BDB057413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057413/BDB057413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057413/BDB057413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057413/BDB057413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468624 IC50 8070 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1