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BDBM59474

E3L003173
Internal ID: BDB003173
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003173/BDB003173.sdf
Basic Properties
Compound ID
E3L003173
Internal ID
BDB003173
Molecular formula
C18H17N5O6
Molecular weight
399.363000
Exact mass
399.117883
XLogP
2.2137
TPSA
134.0200
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DCFXOUUTEMVCFV-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(C=NNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
Aliases
BDBM59474 (preferred) N-[(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitro-1-pyrazolyl)methyl]-2-furancarboxamide (source_name) BDBM59474 (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:BDBM59474 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59474 Open - 10.7270/Q2HD7T4S
PubChem CID1014538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(C=NNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003173/BDB003173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003173/BDB003173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003173/BDB003173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003173/BDB003173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003173/BDB003173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59474 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1