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BDBM156060

E3L006926
Internal ID: BDB006926
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006926/BDB006926.sdf
Basic Properties
Compound ID
E3L006926
Internal ID
BDB006926
Molecular formula
C29H38N4O3
Molecular weight
490.648000
Exact mass
490.294391
XLogP
2.4227
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
WGWQFUTUISTDAA-QFQXNSOFSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
Aliases
BDBM156060 (preferred) 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (source_name) BDBM156060 (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:BDBM156060 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156060 Open - 10.7270/Q23T9FXQ
PubChem CID70981854 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)c3ccc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006926/BDB006926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006926/BDB006926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006926/BDB006926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006926/BDB006926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006926/BDB006926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156060 IC50 74 nM High DOI: 10.7270/Q23T9FXQ 1