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BDBM50468635

E3L057424
Internal ID: BDB057424
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057424/BDB057424.sdf
Basic Properties
Compound ID
E3L057424
Internal ID
BDB057424
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
3.8714
TPSA
70.1400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 10900.00000000 nM
1 activity record(s) imported
InChIKey
LYKACYGNLIPXJZ-UHFFFAOYSA-N
SMILES
Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(N)cc3)c2C)cc1
Aliases
BDBM50468635 (preferred) (4-Aminophenyl)-[3,5-dimethyl-4-(4-methylphenoxy)pyrazol-1-yl]methanone (source_name) BDBM50468635 (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:BDBM50468635 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468635 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID145992560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(N)cc3)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057424/BDB057424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057424/BDB057424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057424/BDB057424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057424/BDB057424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057424/BDB057424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468635 IC50 10900 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1