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BDBM237637

E3L011519
Internal ID: BDB011519
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011519/BDB011519.sdf
Basic Properties
Compound ID
E3L011519
Internal ID
BDB011519
Molecular formula
C26H27N3O6
Molecular weight
477.517000
Exact mass
477.189986
XLogP
2.5649
TPSA
117.2000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 164.00000000 nM
2 activity record(s) imported
InChIKey
USEHOLSOYKSOSD-YWZLYKJASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Aliases
BDBM237637 (preferred) (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (source_name) BDBM237637 (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:BDBM237637 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237637 Open - 10.7270/Q2X92968
PubChem CID73057219 Open -
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]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011519/BDB011519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011519/BDB011519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011519/BDB011519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011519/BDB011519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011519/BDB011519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237637 IC50 164 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237637 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1