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BDBM237629

E3L011511
Internal ID: BDB011511
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011511/BDB011511.sdf
Basic Properties
Compound ID
E3L011511
Internal ID
BDB011511
Molecular formula
C28H32BrN3O5
Molecular weight
570.484000
Exact mass
569.152533
XLogP
3.6870
TPSA
100.1300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 82.00000000 nM
2 activity record(s) imported
InChIKey
LKIFTWKEGXUQGG-FRSFCCSCSA-N
SMILES
CN[C@H](C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(C)cc2O[C@H]1C)[C@H](C)O
Aliases
BDBM237629 (preferred) (2S,3S)-N-[(2S,3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2,8-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-hydroxy-2-(methylamino)butanamide (source_name) BDBM237629 (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:BDBM237629 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237629 Open - 10.7270/Q2X92968
PubChem CID90060725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(C)cc2O[C@H]1C)[C@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011511/BDB011511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011511/BDB011511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011511/BDB011511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011511/BDB011511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011511/BDB011511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237629 IC50 27170 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237629 IC50 82 nM High DOI: 10.7270/Q2X92968 1