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BDBM620165

E3L031012
Internal ID: BDB031012
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB031012/BDB031012.sdf
Basic Properties
Compound ID
E3L031012
Internal ID
BDB031012
Molecular formula
C27H38N4O3S
Molecular weight
498.693000
Exact mass
498.266462
XLogP
2.8972
TPSA
90.5400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
BVHJPUBVACYZJR-MPQLGERFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC3(CCCC3)[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM620165 (preferred) BDBM620165 (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:BDBM620165 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM620165 Open - 10.7270/Q2X352MT
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]1CCS[C@H]2CC3(CCCC3)[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031012/BDB031012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031012/BDB031012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031012/BDB031012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031012/BDB031012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031012/BDB031012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM620165 Ki 55 nM High DOI: 10.7270/Q2X352MT 1