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2-chloro-5-(methylthio)-N-propylbenzamide

E3L003064
Internal ID: BDB003064
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003064/BDB003064.sdf
Basic Properties
Compound ID
E3L003064
Internal ID
BDB003064
Molecular formula
C11H14ClNOS
Molecular weight
243.759000
Exact mass
243.048463
XLogP
3.2017
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
15 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
SWDVQACCNZSHJC-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1cc(SC)ccc1Cl
Aliases
BDBM59365 (preferred) 2-chloro-5-(methylthio)-N-propylbenzamide (source_name) BDBM59365 (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:BDBM59365 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59365 Open - 10.7270/Q2HD7T4S
PubChem CID2961456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1cc(SC)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003064/BDB003064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003064/BDB003064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003064/BDB003064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003064/BDB003064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003064/BDB003064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59365 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1