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BDBM50512895

E3L058534
Internal ID: BDB058534
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058534/BDB058534.sdf
Basic Properties
Compound ID
E3L058534
Internal ID
BDB058534
Molecular formula
C31H39N7O3
Molecular weight
557.699000
Exact mass
557.311438
XLogP
2.5583
TPSA
121.2500
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 376.00000000 nM
1 activity record(s) imported
InChIKey
PQQUWWCKZXWSKC-JSTXPWCMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O
Aliases
BDBM50512895 (preferred) BDBM50512895 (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:BDBM50512895 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512895 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
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]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058534/BDB058534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058534/BDB058534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058534/BDB058534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058534/BDB058534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058534/BDB058534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512895 IC50 376 nM Moderate DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1