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BDBM59480

E3L003179
Internal ID: BDB003179
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003179/BDB003179.sdf
Basic Properties
Compound ID
E3L003179
Internal ID
BDB003179
Molecular formula
C22H26ClN3O4S
Molecular weight
463.987000
Exact mass
463.133255
XLogP
2.7597
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
UATSDZBFSFFAOD-UHFFFAOYSA-N
SMILES
O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1
Aliases
BDBM59480 (preferred) 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (source_name) BDBM59480 (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:BDBM59480 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59480 Open - 10.7270/Q2HD7T4S
PubChem CID2948676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003179/BDB003179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003179/BDB003179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003179/BDB003179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003179/BDB003179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003179/BDB003179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59480 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1