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BDBM59429

E3L003128
Internal ID: BDB003128
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003128/BDB003128.sdf
Basic Properties
Compound ID
E3L003128
Internal ID
BDB003128
Molecular formula
C16H18N2O4S
Molecular weight
334.397000
Exact mass
334.098728
XLogP
1.0915
TPSA
87.6600
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VLIKFRRSRFYYGS-UHFFFAOYSA-N
SMILES
O=C(COc1cccc2ccccc12)NNC(=O)CSCCO
Aliases
BDBM59429 (preferred) 2-[(2-hydroxyethyl)sulfanyl]-N'-[(naphthalen-1-yloxy)acetyl]acetohydrazide (source_name) BDBM59429 (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:BDBM59429 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59429 Open - 10.7270/Q2HD7T4S
PubChem CID1847447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc2ccccc12)NNC(=O)CSCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003128/BDB003128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003128/BDB003128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003128/BDB003128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003128/BDB003128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003128/BDB003128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59429 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1