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BDBM237584

E3L011466
Internal ID: BDB011466
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011466/BDB011466.sdf
Basic Properties
Compound ID
E3L011466
Internal ID
BDB011466
Molecular formula
C27H30BrN3O3S
Molecular weight
556.526000
Exact mass
555.119125
XLogP
5.1211
TPSA
70.6700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 54800.00000000 nM
1 activity record(s) imported
InChIKey
XICQINNJRCACMA-UPCLLVRISA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2SC1(C)C
Aliases
BDBM237584 (preferred) (2S)-N-[(3R)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM237584 (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:BDBM237584 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237584 Open - 10.7270/Q2X92968
PubChem CID90060685 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)c2ccccc2SC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011466/BDB011466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011466/BDB011466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011466/BDB011466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011466/BDB011466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011466/BDB011466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237584 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1