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BDBM50443807

E3L056437
Internal ID: BDB056437
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056437/BDB056437.sdf
Basic Properties
Compound ID
E3L056437
Internal ID
BDB056437
Molecular formula
C34H44ClN5O4
Molecular weight
622.210000
Exact mass
621.308183
XLogP
3.9850
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
XDBOAVJEQWZFNY-HDFVOGAFSA-N
SMILES
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
Aliases
BDBM50443807 (preferred) (3S,10AS)-8-chloro-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)butanamido)acetyl)-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide (source_name) BDBM50443807 (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:BDBM50443807 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443807 Open - 10.1016/j.bmc.2013.09.067 PMID: 24169315
PubChem CID60198300 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]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056437/BDB056437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056437/BDB056437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056437/BDB056437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056437/BDB056437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056437/BDB056437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50443807 IC50 23 nM High DOI: 10.1016/j.bmc.2013.09.067
PMID: 24169315 		1