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BDBM59395

E3L003094
Internal ID: BDB003094
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003094/BDB003094.sdf
Basic Properties
Compound ID
E3L003094
Internal ID
BDB003094
Molecular formula
C20H24N2O3S
Molecular weight
372.490000
Exact mass
372.150764
XLogP
2.8512
TPSA
57.6900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZJEHFZGBHSPLND-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
Aliases
BDBM59395 (preferred) (4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone (source_name) BDBM59395 (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:BDBM59395 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59395 Open - 10.7270/Q2HD7T4S
PubChem CID1151712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003094/BDB003094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003094/BDB003094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003094/BDB003094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003094/BDB003094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003094/BDB003094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59395 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1