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BDBM237597

E3L011479
Internal ID: BDB011479
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011479/BDB011479.sdf
Basic Properties
Compound ID
E3L011479
Internal ID
BDB011479
Molecular formula
C30H34BrN3O6
Molecular weight
612.521000
Exact mass
611.163098
XLogP
3.5409
TPSA
109.3600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 54800.00000000 nM
1 activity record(s) imported
InChIKey
UFSIJETWBAPLMM-UZTOHYMASA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NCCO)C2(CCOCC2)Oc2ccccc21
Aliases
BDBM237597 (preferred) BDBM237597 (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:BDBM237597 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237597 Open - 10.7270/Q2X92968
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NCCO)C2(CCOCC2)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011479/BDB011479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011479/BDB011479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011479/BDB011479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011479/BDB011479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011479/BDB011479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237597 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1