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3,5-dimethyl-4-naphthalen-2-yloxy-1H-pyrazole

E3L057420
Internal ID: BDB057420
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057420/BDB057420.sdf
Basic Properties
Compound ID
E3L057420
Internal ID
BDB057420
Molecular formula
C15H14N2O
Molecular weight
238.290000
Exact mass
238.110613
XLogP
3.9720
TPSA
37.9100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 21900.00000000 nM
1 activity record(s) imported
InChIKey
NUBRACGAHUQQPB-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1
Aliases
BDBM50468631 (preferred) 3,5-dimethyl-4-naphthalen-2-yloxy-1H-pyrazole (source_name) BDBM50468631 (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:BDBM50468631 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468631 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID145988932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057420/BDB057420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057420/BDB057420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057420/BDB057420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057420/BDB057420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057420/BDB057420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468631 IC50 21900 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1