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BDBM155976

E3L006848
Internal ID: BDB006848
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006848/BDB006848.sdf
Basic Properties
Compound ID
E3L006848
Internal ID
BDB006848
Molecular formula
C16H24N4O3S
Molecular weight
352.460000
Exact mass
352.156912
XLogP
-0.2225
TPSA
81.7500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
PUELLEOXMFOCHW-GFCCVEGCSA-N
SMILES
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
Aliases
BDBM155976 (preferred) 1-[2-((R)-3-Methyl-piperazin-1-yl)-acetyl]-2,3-dihydro-1H-indole-6-sulfonic acid methylamide (source_name) BDBM155976 (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:BDBM155976 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:BDBM155976 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155976 Open - 10.7270/Q23T9FXQ
PubChem CID71471885 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)CN1CCN[C@H](C)C1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006848/BDB006848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006848/BDB006848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006848/BDB006848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006848/BDB006848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006848/BDB006848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155976 IC50 59000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155976 IC50 2500 nM Low DOI: 10.7270/Q23T9FXQ 1