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BDBM156000

E3L006870
Internal ID: BDB006870
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006870/BDB006870.sdf
Basic Properties
Compound ID
E3L006870
Internal ID
BDB006870
Molecular formula
C19H28FN3O3S
Molecular weight
397.516000
Exact mass
397.183541
XLogP
1.5372
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
CDBRXENAVMNRLZ-CYBMUJFWSA-N
SMILES
CCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1
Aliases
BDBM156000 (preferred) 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM156000 (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:BDBM156000 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:BDBM156000 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156000 Open - 10.7270/Q23T9FXQ
PubChem CID90251744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006870/BDB006870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006870/BDB006870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006870/BDB006870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006870/BDB006870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006870/BDB006870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156000 IC50 3200 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156000 IC50 1100 nM Low DOI: 10.7270/Q23T9FXQ 1