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BDBM156116

E3L006979
Internal ID: BDB006979
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006979/BDB006979.sdf
Basic Properties
Compound ID
E3L006979
Internal ID
BDB006979
Molecular formula
C26H33F2N5O3
Molecular weight
501.578000
Exact mass
501.255146
XLogP
1.5637
TPSA
82.8300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
WGKDQKMBECLCQO-WAIKUNEKSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c[n+]([O-])c(Cc4ccc(F)cc4F)cc32)[C@@H](C(=O)N(C)C)CN1
Aliases
BDBM156116 (preferred) (2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxido-2H-pyrrolo[3,2-c]pyridin-5-ium-1-yl]-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide (source_name) BDBM156116 (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:BDBM156116 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156116 Open - 10.7270/Q23T9FXQ
PubChem CID90251848 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)c3c[n+]([O-])c(Cc4ccc(F)cc4F)cc32)[C@@H](C(=O)N(C)C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006979/BDB006979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006979/BDB006979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006979/BDB006979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006979/BDB006979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006979/BDB006979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156116 IC50 100 nM High DOI: 10.7270/Q23T9FXQ 1