< Back to small molecule database

BDBM59342

E3L003041
Internal ID: BDB003041
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003041/BDB003041.sdf
Basic Properties
Compound ID
E3L003041
Internal ID
BDB003041
Molecular formula
C13H14ClN3O3S
Molecular weight
327.793000
Exact mass
327.044440
XLogP
2.5562
TPSA
81.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YTABULWPBQYVTR-UHFFFAOYSA-N
SMILES
COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl
Aliases
BDBM59342 (preferred) N-(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide (source_name) BDBM59342 (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:BDBM59342 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59342 Open - 10.7270/Q2HD7T4S
PubChem CID658027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003041/BDB003041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003041/BDB003041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003041/BDB003041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003041/BDB003041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003041/BDB003041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59342 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1