< Back to small molecule database

BDBM237576

E3L011459
Internal ID: BDB011459
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011459/BDB011459.sdf
Basic Properties
Compound ID
E3L011459
Internal ID
BDB011459
Molecular formula
C28H31BrN4O4
Molecular weight
567.484000
Exact mass
566.152868
XLogP
3.3613
TPSA
91.9300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 367.00000000 nM
2 activity record(s) imported
InChIKey
SQLBMJAHKLVVEE-PXAXTTATSA-N
SMILES
CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCNC2
Aliases
BDBM237576 (preferred) (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,3'-pyrrolidine]-3-yl]-2-(methylamino)propanamide (source_name) BDBM237576 (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:BDBM237576 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237576 Open - 10.7270/Q2X92968
PubChem CID90060719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011459/BDB011459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011459/BDB011459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011459/BDB011459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011459/BDB011459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011459/BDB011459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237576 IC50 38380 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237576 IC50 367 nM Moderate DOI: 10.7270/Q2X92968 1