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BDBM155954

E3L006832
Internal ID: BDB006832
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006832/BDB006832.sdf
Basic Properties
Compound ID
E3L006832
Internal ID
BDB006832
Molecular formula
C16H23N3O2
Molecular weight
289.379000
Exact mass
289.179027
XLogP
0.8780
TPSA
44.8100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 78000.00000000 nM
1 activity record(s) imported
InChIKey
AZZBQNKRRWVSFT-GFCCVEGCSA-N
SMILES
COc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
Aliases
BDBM155954 (preferred) 1-(6-methoxy-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM155954 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM155954 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155954 Open - 10.7270/Q23T9FXQ
PubChem CID90254453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(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/BDB006832/BDB006832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006832/BDB006832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006832/BDB006832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006832/BDB006832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006832/BDB006832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155954 IC50 78000 nM Low DOI: 10.7270/Q23T9FXQ 1