< Back to small molecule database

BDBM237557

E3L011440
Internal ID: BDB011440
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011440/BDB011440.sdf
Basic Properties
Compound ID
E3L011440
Internal ID
BDB011440
Molecular formula
C29H33BrN4O4
Molecular weight
581.511000
Exact mass
580.168518
XLogP
3.7514
TPSA
91.9300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 929.00000000 nM
2 activity record(s) imported
InChIKey
LLTJNOCLVXIVKU-HFJWLAOPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCNCC2
Aliases
BDBM237557 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-piperidine]-3-yl]-2-(methylamino)propanamide (source_name) BDBM237557 (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:BDBM237557 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237557 Open - 10.7270/Q2X92968
PubChem CID118586226 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]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCNCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011440/BDB011440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011440/BDB011440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011440/BDB011440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011440/BDB011440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011440/BDB011440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237557 IC50 929 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237557 IC50 41545 nM Low DOI: 10.7270/Q2X92968 1