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BDBM155961

E3L006836
Internal ID: BDB006836
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006836/BDB006836.sdf
Basic Properties
Compound ID
E3L006836
Internal ID
BDB006836
Molecular formula
C18H26BrN3O
Molecular weight
380.330000
Exact mass
379.125925
XLogP
2.6565
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
IWSITJSGTRUVTC-CXAGYDPISA-N
SMILES
CC(C)[C@H]1CN[C@H](C)CN1CC(=O)N1CCc2ccc(Br)cc21
Aliases
BDBM155961 (preferred) 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone (source_name) BDBM155961 (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:BDBM155961 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:BDBM155961 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155961 Open - 10.7270/Q23T9FXQ
PubChem CID90251738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN[C@H](C)CN1CC(=O)N1CCc2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006836/BDB006836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006836/BDB006836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006836/BDB006836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006836/BDB006836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006836/BDB006836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155961 IC50 1500 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155961 IC50 2400 nM Low DOI: 10.7270/Q23T9FXQ 1