< Back to small molecule database

US10300074, Compd 40

E3L017407
Internal ID: BDB017407
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017407/BDB017407.sdf
Basic Properties
Compound ID
E3L017407
Internal ID
BDB017407
Molecular formula
C42H58N8O8S2
Molecular weight
867.108000
Exact mass
866.381903
XLogP
3.2954
TPSA
199.5400
HBA / HBD
12 / 6
Rotatable bonds
13
Heavy atoms / rings
60 / 6
Activity summary
Ki < 25000.00000000 nM
2 activity record(s) imported
InChIKey
AIFGCTVCICYJCY-PZMKEKQBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)C(C(=O)Nc3ccccc3SSc3ccccc3NC(=O)C3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCO[C@H]4CC3(C)C)N2C1=O
Aliases
BDBM391845 (preferred) US10300074, Compd 40 (source_name) BDBM391845 (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:BDBM391845 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391845 Open - 10.7270/Q25B04VG
PubChem CID118467932 Open -
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]1CCO[C@H]2CC(C)(C)C(C(=O)Nc3ccccc3SSc3ccccc3NC(=O)C3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCO[C@H]4CC3(C)C)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017407/BDB017407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017407/BDB017407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017407/BDB017407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017407/BDB017407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017407/BDB017407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391845 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 2 source records