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BDBM59490

E3L003189
Internal ID: BDB003189
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003189/BDB003189.sdf
Basic Properties
Compound ID
E3L003189
Internal ID
BDB003189
Molecular formula
C23H31NO5
Molecular weight
401.503000
Exact mass
401.220223
XLogP
3.4595
TPSA
65.0700
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
GUYCIPVCNWNXND-UHFFFAOYSA-N
SMILES
CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1
Aliases
BDBM59490 (preferred) Ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate (source_name) BDBM59490 (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:BDBM59490 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59490 Open - 10.7270/Q2HD7T4S
PubChem CID16190930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003189/BDB003189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003189/BDB003189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003189/BDB003189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003189/BDB003189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003189/BDB003189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59490 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1