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BDBM50501947

E3L058071
Internal ID: BDB058071
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058071/BDB058071.sdf
Basic Properties
Compound ID
E3L058071
Internal ID
BDB058071
Molecular formula
C28H35F2N5O5S
Molecular weight
591.681000
Exact mass
591.232697
XLogP
1.4609
TPSA
136.7100
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 3.50000000 nM
2 activity record(s) imported
InChIKey
WSLFUAWAUHIFMR-VUHWMDJISA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
Aliases
BDBM50501947 (preferred) BDBM50501947 (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:BDBM50501947 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501947 Open - 10.1021/acs.jmedchem.9b00561 PMID: 31095386
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](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058071/BDB058071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058071/BDB058071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058071/BDB058071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058071/BDB058071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058071/BDB058071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50501947 IC50 3.5 nM Very high DOI: 10.1021/acs.jmedchem.9b00561
PMID: 31095386 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50501947 IC50 24 nM High DOI: 10.1021/acs.jmedchem.9b00561
PMID: 31095386 		1