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BDBM50443810

E3L056440
Internal ID: BDB056440
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056440/BDB056440.sdf
Basic Properties
Compound ID
E3L056440
Internal ID
BDB056440
Molecular formula
C30H45N5O4
Molecular weight
539.721000
Exact mass
539.347155
XLogP
2.3647
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
MPXBKLQSQUXEDB-DPURIWRLSA-N
SMILES
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
Aliases
BDBM50443810 (preferred) (3s,8ar)-2-[(2s)-2-Cyclohexyl-2-{[(2s)-2-(Methylamino)butanoyl]amino}acetyl]-N-[(4r)-3,4-Dihydro-2h-Chromen-4-Yl]octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide (source_name) BDBM50443810 (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:BDBM50443810 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443810 Open - 10.1016/j.bmc.2013.09.067 PMID: 24169315
PubChem CID66972432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056440/BDB056440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056440/BDB056440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056440/BDB056440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056440/BDB056440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056440/BDB056440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50443810 IC50 120 nM Moderate DOI: 10.1016/j.bmc.2013.09.067
PMID: 24169315 		1