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LIG000253

E3L065683
Internal ID: LIG000253
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/LIG000253/LIG000253.sdf
Basic Properties
Compound ID
E3L065683
Internal ID
LIG000253
Molecular formula
C28H35N5O2S
Molecular weight
505.688000
Exact mass
505.251146
XLogP
4.6948
TPSA
87.2200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 24000.00000000 nM
2 activity record(s) imported
InChIKey
DAXYGNXUBMFNHC-XZOYJPPVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1
Aliases
BDBM50314480 (source_id) e3_ligand:53 (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:BDBM50314480 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:53 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:BDBM50314480 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 53 Open -
BindingDB BDBM50314480 Open - 10.1016/j.bmcl.2010.02.021 PMID: 20189383
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50314480 BDBM50314480 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]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000253/LIG000253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000253/LIG000253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000253/LIG000253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000253/LIG000253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000253/LIG000253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM50314480 Ki 24000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50314480 Ki 37000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1