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BDBM59466

E3L003165
Internal ID: BDB003165
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003165/BDB003165.sdf
Basic Properties
Compound ID
E3L003165
Internal ID
BDB003165
Molecular formula
C20H29N3O2S2
Molecular weight
407.605000
Exact mass
407.170119
XLogP
3.5005
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NARXMZSEOSFNQH-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC12CC3CC(CC(C3)C1)C2
Aliases
BDBM59466 (preferred) 1-(1-Adamantyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (source_name) BDBM59466 (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:BDBM59466 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59466 Open - 10.7270/Q2HD7T4S
PubChem CID3999638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003165/BDB003165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003165/BDB003165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003165/BDB003165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003165/BDB003165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003165/BDB003165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59466 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1