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BDBM50606706

E3L062813
Internal ID: BDB062813
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062813/BDB062813.sdf
Basic Properties
Compound ID
E3L062813
Internal ID
BDB062813
Molecular formula
C20H24F2N8O3
Molecular weight
462.461000
Exact mass
462.193943
XLogP
0.8200
TPSA
124.6400
HBA / HBD
11 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
TXZDQMGQQGAAGN-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4COCC3COC4)n2)c(C(F)F)n1
Aliases
BDBM50606706 (preferred) 4-(Difluoromethyl)-5-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]pyrimidin-2-amine (source_name) BDBM50606706 (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:BDBM50606706 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606706 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID168299694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4COCC3COC4)n2)c(C(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062813/BDB062813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062813/BDB062813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062813/BDB062813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062813/BDB062813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062813/BDB062813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606706 IC50 79 nM High DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1