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BDBM59469

E3L003168
Internal ID: BDB003168
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003168/BDB003168.sdf
Basic Properties
Compound ID
E3L003168
Internal ID
BDB003168
Molecular formula
C21H26N2O6S
Molecular weight
434.514000
Exact mass
434.151158
XLogP
2.3684
TPSA
102.0100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZCNGOSBFXUTNIN-UHFFFAOYSA-N
SMILES
COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
Aliases
BDBM59469 (preferred) [2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (source_name) BDBM59469 (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:BDBM59469 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59469 Open - 10.7270/Q2HD7T4S
PubChem CID3957954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003168/BDB003168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003168/BDB003168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003168/BDB003168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003168/BDB003168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003168/BDB003168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59469 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1