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BDBM155966

E3L006839
Internal ID: BDB006839
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006839/BDB006839.sdf
Basic Properties
Compound ID
E3L006839
Internal ID
BDB006839
Molecular formula
C18H26N4O2
Molecular weight
330.432000
Exact mass
330.205576
XLogP
0.5712
TPSA
55.8900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 110000.00000000 nM
1 activity record(s) imported
InChIKey
BHHKUGBFKGDWBX-CYBMUJFWSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3ccc(C(=O)N(C)C)cc32)CCN1
Aliases
BDBM155966 (preferred) N,N-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxamide (source_name) BDBM155966 (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:BDBM155966 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155966 Open - 10.7270/Q23T9FXQ
PubChem CID71472006 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(C(=O)N(C)C)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006839/BDB006839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006839/BDB006839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006839/BDB006839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006839/BDB006839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006839/BDB006839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155966 IC50 110000 nM Low DOI: 10.7270/Q23T9FXQ 1