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BDBM59406

E3L003105
Internal ID: BDB003105
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003105/BDB003105.sdf
Basic Properties
Compound ID
E3L003105
Internal ID
BDB003105
Molecular formula
C22H39N3O4
Molecular weight
409.571000
Exact mass
409.294057
XLogP
3.0807
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JWIYPYDSXPJGNL-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)CC)CC1
Aliases
BDBM59406 (preferred) ethyl 4-({N-[(4-methylcyclohexyl)carbonyl]isoleucyl}amino)piperidine-1-carboxylate (source_name) BDBM59406 (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:BDBM59406 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59406 Open - 10.7270/Q2HD7T4S
PubChem CID9550398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)CC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003105/BDB003105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003105/BDB003105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003105/BDB003105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003105/BDB003105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003105/BDB003105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59406 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1