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2-(benzylsulfanyl)-N-(pyridin-2-ylmethyl)propanamide

E3L003192
Internal ID: BDB003192
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003192/BDB003192.sdf
Basic Properties
Compound ID
E3L003192
Internal ID
BDB003192
Molecular formula
C16H18N2OS
Molecular weight
286.400000
Exact mass
286.113984
XLogP
3.0197
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BGDWDIGSBGFSPY-UHFFFAOYSA-N
SMILES
CC(SCc1ccccc1)C(=O)NCc1ccccn1
Aliases
BDBM59493 (preferred) 2-(benzylsulfanyl)-N-(pyridin-2-ylmethyl)propanamide (source_name) BDBM59493 (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:BDBM59493 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59493 Open - 10.7270/Q2HD7T4S
PubChem CID3153435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(SCc1ccccc1)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003192/BDB003192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003192/BDB003192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003192/BDB003192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003192/BDB003192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003192/BDB003192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59493 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1