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BDBM59443

E3L003142
Internal ID: BDB003142
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003142/BDB003142.sdf
Basic Properties
Compound ID
E3L003142
Internal ID
BDB003142
Molecular formula
C15H14N2O6
Molecular weight
318.285000
Exact mass
318.085186
XLogP
1.7482
TPSA
111.5300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PIAVIMLTJUQQJD-UHFFFAOYSA-N
SMILES
COc1ccc(CC(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1
Aliases
BDBM59443 (preferred) (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-(4-methoxyphenyl)acetate (source_name) BDBM59443 (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:BDBM59443 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59443 Open - 10.7270/Q2HD7T4S
PubChem CID7150696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003142/BDB003142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003142/BDB003142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003142/BDB003142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003142/BDB003142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003142/BDB003142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59443 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1