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BDBM59452

E3L003151
Internal ID: BDB003151
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003151/BDB003151.sdf
Basic Properties
Compound ID
E3L003151
Internal ID
BDB003151
Molecular formula
C16H17N5O2S2
Molecular weight
375.479000
Exact mass
375.082367
XLogP
3.6149
TPSA
103.7900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LTTQCUUNKVCQRG-UHFFFAOYSA-N
SMILES
CCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)s1
Aliases
BDBM59452 (preferred) N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-3-carboxamide (source_name) BDBM59452 (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:BDBM59452 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59452 Open - 10.7270/Q2HD7T4S
PubChem CID1855603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003151/BDB003151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003151/BDB003151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003151/BDB003151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003151/BDB003151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003151/BDB003151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59452 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1