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BDBM59399

E3L003098
Internal ID: BDB003098
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003098/BDB003098.sdf
Basic Properties
Compound ID
E3L003098
Internal ID
BDB003098
Molecular formula
C21H33N5
Molecular weight
355.530000
Exact mass
355.273596
XLogP
4.0799
TPSA
46.8400
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PCSBZJUCMCGNBW-UHFFFAOYSA-N
SMILES
CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1
Aliases
BDBM59399 (preferred) 4-Benzyl-1-[1-(1-tert-butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperidine (source_name) BDBM59399 (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:BDBM59399 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59399 Open - 10.7270/Q2HD7T4S
PubChem CID3193385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003098/BDB003098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003098/BDB003098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003098/BDB003098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003098/BDB003098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003098/BDB003098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59399 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1