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1-Ethyl-3,6-diazatricyclo[4.3.1.1~3,8~]undecan-9-ol

E3L003102
Internal ID: BDB003102
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003102/BDB003102.sdf
Basic Properties
Compound ID
E3L003102
Internal ID
BDB003102
Molecular formula
C11H20N2O
Molecular weight
196.294000
Exact mass
196.157563
XLogP
0.0047
TPSA
26.7100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NPDDLKZIGVJINF-UHFFFAOYSA-N
SMILES
CCC12CN3CCN(CC(C3)C1O)C2
Aliases
BDBM59403 (preferred) 1-Ethyl-3,6-diazatricyclo[4.3.1.1~3,8~]undecan-9-ol (source_name) BDBM59403 (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:BDBM59403 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59403 Open - 10.7270/Q2HD7T4S
PubChem CID4138073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC12CN3CCN(CC(C3)C1O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003102/BDB003102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003102/BDB003102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003102/BDB003102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003102/BDB003102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003102/BDB003102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59403 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1