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BDBM59424

E3L003123
Internal ID: BDB003123
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003123/BDB003123.sdf
Basic Properties
Compound ID
E3L003123
Internal ID
BDB003123
Molecular formula
C21H24N4O3S2
Molecular weight
444.582000
Exact mass
444.128983
XLogP
3.5634
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VCUPRQDEFIQQFH-UHFFFAOYSA-N
SMILES
CCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1
Aliases
BDBM59424 (preferred) N-(4-Dimethylsulfamoyl-phenyl)-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide (source_name) BDBM59424 (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:BDBM59424 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59424 Open - 10.7270/Q2HD7T4S
PubChem CID1442618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003123/BDB003123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003123/BDB003123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003123/BDB003123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003123/BDB003123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003123/BDB003123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59424 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1