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BDBM59442

E3L003141
Internal ID: BDB003141
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003141/BDB003141.sdf
Basic Properties
Compound ID
E3L003141
Internal ID
BDB003141
Molecular formula
C23H25ClN4O4
Molecular weight
456.930000
Exact mass
456.156433
XLogP
3.4468
TPSA
79.1600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
IHBNFJKYLUBWKS-FPYGCLRLSA-N
SMILES
O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
Aliases
BDBM59442 (preferred) (E)-3-(4-chlorophenyl)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (source_name) BDBM59442 (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:BDBM59442 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59442 Open - 10.7270/Q2HD7T4S
PubChem CID5960475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003141/BDB003141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003141/BDB003141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003141/BDB003141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003141/BDB003141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003141/BDB003141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59442 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1