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LIG001128

E3L066558
Internal ID: LIG001128
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/LIG001128/LIG001128.sdf
Basic Properties
Compound ID
E3L066558
Internal ID
LIG001128
Molecular formula
C29H35FN4O2S
Molecular weight
522.690000
Exact mass
522.246476
XLogP
5.4389
TPSA
74.3300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 19000.00000000 nM
2 activity record(s) imported
InChIKey
OXVDUVSHCWCOFU-ATANMQQVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1
Aliases
BDBM50314450 (source_id) e3_ligand:52 (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:BDBM50314450 medium
; target=E3 ubiquitin-protein ligase XIAP
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 direct_binder e3_ligand Yes Yes medium e3_ligand:52 high
XIAP
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50314450 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 52 Open -
BindingDB BDBM50314450 Open - 10.1016/j.bmcl.2010.02.021 PMID: 20189383
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50314450 BDBM50314450 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
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]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001128/LIG001128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001128/LIG001128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001128/LIG001128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001128/LIG001128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001128/LIG001128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM50314450 Ki 68000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50314450 Ki 19000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1