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BDBM59350

E3L003049
Internal ID: BDB003049
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003049/BDB003049.sdf
Basic Properties
Compound ID
E3L003049
Internal ID
BDB003049
Molecular formula
C23H31N3O4S
Molecular weight
445.585000
Exact mass
445.203527
XLogP
2.8775
TPSA
88.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NSSUXYQMXSEYIM-UHFFFAOYSA-N
SMILES
CC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1C
Aliases
BDBM59350 (preferred) N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (source_name) BDBM59350 (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:BDBM59350 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59350 Open - 10.7270/Q2HD7T4S
PubChem CID3237035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003049/BDB003049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003049/BDB003049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003049/BDB003049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003049/BDB003049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003049/BDB003049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59350 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1