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BDBM59497

E3L003196
Internal ID: BDB003196
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003196/BDB003196.sdf
Basic Properties
Compound ID
E3L003196
Internal ID
BDB003196
Molecular formula
C19H5N2O5
Molecular weight
341.258000
Exact mass
341.019846
XLogP
0.6435
TPSA
97.8700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JWQLBPDNKIYXPJ-UHFFFAOYSA-N
SMILES
[C][C]C1([C])OC(c2ccccc2)=[C]/C(=[C]/[C]=C2C(=O)[N]C(=O)[N]C2=O)O1
Aliases
BDBM59497 (preferred) BDBM59497 (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:BDBM59497 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59497 Open - 10.7270/Q2HD7T4S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]C1([C])OC(c2ccccc2)=[C]/C(=[C]/[C]=C2C(=O)[N]C(=O)[N]C2=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003196/BDB003196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003196/BDB003196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003196/BDB003196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003196/BDB003196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003196/BDB003196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59497 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1