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BDBM50606738

E3L062825
Internal ID: BDB062825
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062825/BDB062825.sdf
Basic Properties
Compound ID
E3L062825
Internal ID
BDB062825
Molecular formula
C20H24N8O2
Molecular weight
408.466000
Exact mass
408.202222
XLogP
3.1935
TPSA
150.7700
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
XGKILEKRCLGRHL-UHFFFAOYSA-N
SMILES
CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
Aliases
BDBM50606738 (preferred) N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide (source_name) BDBM50606738 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50606738 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606738 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062825/BDB062825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062825/BDB062825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062825/BDB062825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062825/BDB062825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062825/BDB062825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606738 IC50 0.7 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1