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(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

E3L003183
Internal ID: BDB003183
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003183/BDB003183.sdf
Basic Properties
Compound ID
E3L003183
Internal ID
BDB003183
Molecular formula
C18H18N2O3
Molecular weight
310.353000
Exact mass
310.131742
XLogP
3.6567
TPSA
63.4500
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CGBZFSLGBCECLY-OUKQBFOZSA-N
SMILES
CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
Aliases
BDBM59484 (preferred) (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (source_name) BDBM59484 (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:BDBM59484 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59484 Open - 10.7270/Q2HD7T4S
PubChem CID890492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003183/BDB003183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003183/BDB003183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003183/BDB003183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003183/BDB003183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003183/BDB003183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59484 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1