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BDBM50443808

E3L056438
Internal ID: BDB056438
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056438/BDB056438.sdf
Basic Properties
Compound ID
E3L056438
Internal ID
BDB056438
Molecular formula
C35H44N6O4
Molecular weight
612.775000
Exact mass
612.342404
XLogP
3.2033
TPSA
126.8000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
XIVQNOQUXQCLEI-NSKQSPGJSA-N
SMILES
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(C#N)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
Aliases
BDBM50443808 (preferred) BDBM50443808 (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:BDBM50443808 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443808 Open - 10.1016/j.bmc.2013.09.067 PMID: 24169315
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(C#N)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/BDB056438/BDB056438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056438/BDB056438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056438/BDB056438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056438/BDB056438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056438/BDB056438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50443808 IC50 18 nM High DOI: 10.1016/j.bmc.2013.09.067
PMID: 24169315 		1