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BDBM56893

E3L003016
Internal ID: BDB003016
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003016/BDB003016.sdf
Basic Properties
Compound ID
E3L003016
Internal ID
BDB003016
Molecular formula
C14H19N5O3S
Molecular weight
337.405000
Exact mass
337.120860
XLogP
0.4601
TPSA
104.2900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
URKXAWJOPFRPDW-UHFFFAOYSA-N
SMILES
COc1ccc(CCNC(=O)CSc2nncn2N)cc1OC
Aliases
BDBM56893 (preferred) 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (source_name) BDBM56893 (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:BDBM56893 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM56893 Open - 10.7270/Q2HD7T4S
PubChem CID650221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCNC(=O)CSc2nncn2N)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003016/BDB003016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003016/BDB003016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003016/BDB003016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003016/BDB003016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003016/BDB003016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM56893 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1