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BDBM50559204

E3L060576
Internal ID: BDB060576
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB060576/BDB060576.sdf
Basic Properties
Compound ID
E3L060576
Internal ID
BDB060576
Molecular formula
C54H78N14O8
Molecular weight
1051.308000
Exact mass
1050.612705
XLogP
4.5620
TPSA
275.1600
HBA / HBD
16 / 8
Rotatable bonds
18
Heavy atoms / rings
76 / 7
Activity summary
Ki unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
YIZXATJRZDXIBK-ZOGJLHJXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
Aliases
BDBM50559204 (preferred) BDBM50559204 (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:BDBM50559204 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559204 Open - 10.1016/j.bmcl.2020.127676 PMID: 33166687
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060576/BDB060576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060576/BDB060576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060576/BDB060576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060576/BDB060576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060576/BDB060576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50559204 Ki 64 nM High DOI: 10.1016/j.bmcl.2020.127676
PMID: 33166687 		1