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BDBM59462

E3L003161
Internal ID: BDB003161
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003161/BDB003161.sdf
Basic Properties
Compound ID
E3L003161
Internal ID
BDB003161
Molecular formula
C18H19N3O2S2
Molecular weight
373.503000
Exact mass
373.091869
XLogP
3.7918
TPSA
62.7200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
OUHVJPNDVBKZNQ-UHFFFAOYSA-N
SMILES
CCOc1ccccc1NC(=O)C1C(C)=NC(=S)NC1c1cccs1
Aliases
BDBM59462 (preferred) 6-methyl-N-o-phenetyl-4-(2-thienyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (source_name) BDBM59462 (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:BDBM59462 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59462 Open - 10.7270/Q2HD7T4S
PubChem CID91897399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1NC(=O)C1C(C)=NC(=S)NC1c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003161/BDB003161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003161/BDB003161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003161/BDB003161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003161/BDB003161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003161/BDB003161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59462 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1