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1H-Pyrazole, 3,5-dimethyl-1-(4-pyridinylcarbonyl)-

E3L003246
Internal ID: BDB003246
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003246/BDB003246.sdf
Basic Properties
Compound ID
E3L003246
Internal ID
BDB003246
Molecular formula
C11H11N3O
Molecular weight
201.229000
Exact mass
201.090212
XLogP
1.5834
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 1540.00000000 nM
1 activity record(s) imported
InChIKey
VXESXFNPRURVHH-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(C(=O)c2ccncc2)n1
Aliases
BDBM62527 (preferred) 1H-Pyrazole, 3,5-dimethyl-1-(4-pyridinylcarbonyl)- (source_name) BDBM62527 (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:BDBM62527 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM62527 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID645025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(C(=O)c2ccncc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003246/BDB003246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003246/BDB003246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003246/BDB003246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003246/BDB003246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003246/BDB003246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM62527 IC50 1540 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1