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BDBM59417

E3L003116
Internal ID: BDB003116
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003116/BDB003116.sdf
Basic Properties
Compound ID
E3L003116
Internal ID
BDB003116
Molecular formula
C21H20N4O2S
Molecular weight
392.484000
Exact mass
392.130697
XLogP
4.4441
TPSA
77.0000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
TXDNQJCIKMRWOE-UHFFFAOYSA-N
SMILES
CCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1)Nc1ccccc1-2
Aliases
BDBM59417 (preferred) [3-(Butylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl](phenyl)methanone (source_name) BDBM59417 (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:BDBM59417 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59417 Open - 10.7270/Q2HD7T4S
PubChem CID6410136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1)Nc1ccccc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003116/BDB003116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003116/BDB003116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003116/BDB003116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003116/BDB003116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003116/BDB003116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59417 IC50 50000 nM Low DOI: 10.7270/Q2HD7T4S 1