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BDBM155970

E3L006842
Internal ID: BDB006842
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006842/BDB006842.sdf
Basic Properties
Compound ID
E3L006842
Internal ID
BDB006842
Molecular formula
C17H25N3O
Molecular weight
287.407000
Exact mass
287.199762
XLogP
1.6045
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
XUEVYSZTXUOGCJ-CYBMUJFWSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccccc32)CCN1
Aliases
BDBM155970 (preferred) 1-(3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM155970 (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:BDBM155970 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155970 Open - 10.7270/Q23T9FXQ
PubChem CID71472010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccccc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006842/BDB006842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006842/BDB006842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006842/BDB006842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006842/BDB006842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006842/BDB006842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155970 IC50 27000 nM Low DOI: 10.7270/Q23T9FXQ 1