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BDBM155952

E3L006830
Internal ID: BDB006830
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006830/BDB006830.sdf
Basic Properties
Compound ID
E3L006830
Internal ID
BDB006830
Molecular formula
C21H26N4O
Molecular weight
350.466000
Exact mass
350.210661
XLogP
2.6130
TPSA
47.6100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 79000.00000000 nM
1 activity record(s) imported
InChIKey
KQMWINMUFGGCOT-MRXNPFEDSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1
Aliases
BDBM155952 (preferred) 2-((R)-3-Methyl-piperazin-1-yl)-1-(6-phenylamino-2,3-dihydro-indol-1-yl)-ethanone (source_name) BDBM155952 (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:BDBM155952 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155952 Open - 10.7270/Q23T9FXQ
PubChem CID86723980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006830/BDB006830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006830/BDB006830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006830/BDB006830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006830/BDB006830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006830/BDB006830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155952 IC50 79000 nM Low DOI: 10.7270/Q23T9FXQ 1