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Methyl 4-oxo-4-(4-phenyl-1-piperazinyl)-2-butenoate

E3L003162
Internal ID: BDB003162
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003162/BDB003162.sdf
Basic Properties
Compound ID
E3L003162
Internal ID
BDB003162
Molecular formula
C15H18N2O3
Molecular weight
274.320000
Exact mass
274.131742
XLogP
1.0644
TPSA
49.8500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JFOLTQVFJWPMMB-BQYQJAHWSA-N
SMILES
COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
Aliases
BDBM59463 (preferred) Methyl 4-oxo-4-(4-phenyl-1-piperazinyl)-2-butenoate (source_name) BDBM59463 (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:BDBM59463 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59463 Open - 10.7270/Q2HD7T4S
PubChem CID851903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003162/BDB003162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003162/BDB003162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003162/BDB003162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003162/BDB003162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003162/BDB003162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59463 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1