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1-[(3-cyclohexyl-1H-pyrazol-5-yl)methyl]piperidine

E3L003095
Internal ID: BDB003095
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003095/BDB003095.sdf
Basic Properties
Compound ID
E3L003095
Internal ID
BDB003095
Molecular formula
C15H25N3
Molecular weight
247.386000
Exact mass
247.204848
XLogP
3.4433
TPSA
31.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XKNXSIOHXSOBAB-UHFFFAOYSA-N
SMILES
c1c(CN2CCCCC2)n[nH]c1C1CCCCC1
Aliases
BDBM59396 (preferred) 1-[(3-cyclohexyl-1H-pyrazol-5-yl)methyl]piperidine (source_name) BDBM59396 (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:BDBM59396 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59396 Open - 10.7270/Q2HD7T4S
PubChem CID786815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1c(CN2CCCCC2)n[nH]c1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003095/BDB003095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003095/BDB003095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003095/BDB003095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003095/BDB003095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003095/BDB003095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59396 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1