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BDBM237582

E3L011464
Internal ID: BDB011464
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011464/BDB011464.sdf
Basic Properties
Compound ID
E3L011464
Internal ID
BDB011464
Molecular formula
C27H31BrN2O3
Molecular weight
511.460000
Exact mass
510.151805
XLogP
5.2009
TPSA
59.5900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
MHMYSLLSJNMCBF-BQLKJTMJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1CC(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2O[C@H]1C
Aliases
BDBM237582 (preferred) (2S)-N-[(2S,3R)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM237582 (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:BDBM237582 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237582 Open - 10.7270/Q2X92968
PubChem CID118586170 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]1CC(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2O[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011464/BDB011464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011464/BDB011464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011464/BDB011464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011464/BDB011464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011464/BDB011464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237582 IC50 29 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237582 IC50 31920 nM Low DOI: 10.7270/Q2X92968 1