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BDBM59473

E3L003172
Internal ID: BDB003172
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003172/BDB003172.sdf
Basic Properties
Compound ID
E3L003172
Internal ID
BDB003172
Molecular formula
C20H22N2O3S
Molecular weight
370.474000
Exact mass
370.135114
XLogP
3.5092
TPSA
58.8600
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
GSMJBXFXKOMQPV-UHFFFAOYSA-N
SMILES
CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1
Aliases
BDBM59473 (preferred) N,N-diethyl-3-(2-methylindolizine-3-carbonyl)benzenesulfonamide (source_name) BDBM59473 (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:BDBM59473 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59473 Open - 10.7270/Q2HD7T4S
PubChem CID2309224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003172/BDB003172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003172/BDB003172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003172/BDB003172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003172/BDB003172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003172/BDB003172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59473 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1