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BDBM59430

E3L003129
Internal ID: BDB003129
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003129/BDB003129.sdf
Basic Properties
Compound ID
E3L003129
Internal ID
BDB003129
Molecular formula
C22H22N4O4
Molecular weight
406.442000
Exact mass
406.164105
XLogP
3.8589
TPSA
91.8600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YLBZGOGGPRBEQK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
Aliases
BDBM59430 (preferred) N-[2-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (source_name) BDBM59430 (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:BDBM59430 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59430 Open - 10.7270/Q2HD7T4S
PubChem CID1242806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003129/BDB003129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003129/BDB003129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003129/BDB003129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003129/BDB003129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003129/BDB003129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59430 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1