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BDBM50606741

E3L062828
Internal ID: BDB062828
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062828/BDB062828.sdf
Basic Properties
Compound ID
E3L062828
Internal ID
BDB062828
Molecular formula
C18H22N8O
Molecular weight
366.429000
Exact mass
366.191657
XLogP
2.9882
TPSA
147.6900
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
CVMZRJQIEUQWJM-VIFPVBQESA-N
SMILES
CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
Aliases
BDBM50606741 (preferred) 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (source_name) BDBM50606741 (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:BDBM50606741 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606741 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062828/BDB062828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062828/BDB062828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062828/BDB062828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062828/BDB062828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062828/BDB062828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606741 IC50 1 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1