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BDBM156010

E3L006880
Internal ID: BDB006880
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006880/BDB006880.sdf
Basic Properties
Compound ID
E3L006880
Internal ID
BDB006880
Molecular formula
C20H32N4O4S
Molecular weight
424.567000
Exact mass
424.214427
XLogP
0.5276
TPSA
90.9800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
HXQIIVPOPMPNIB-HUUCEWRRSA-N
SMILES
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C
Aliases
BDBM156010 (preferred) 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,3,3-trimethyl-2H-indole-6-sulfonamide (source_name) BDBM156010 (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:BDBM156010 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156010 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156010 Open - 10.7270/Q23T9FXQ
PubChem CID90232395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006880/BDB006880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006880/BDB006880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006880/BDB006880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006880/BDB006880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006880/BDB006880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156010 IC50 1600 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156010 IC50 220 nM Moderate DOI: 10.7270/Q23T9FXQ 1