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BDBM50546186

E3L060104
Internal ID: BDB060104
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB060104/BDB060104.sdf
Basic Properties
Compound ID
E3L060104
Internal ID
BDB060104
Molecular formula
C18H22F2N8O2
Molecular weight
420.424000
Exact mass
420.183378
XLogP
1.0526
TPSA
115.4100
HBA / HBD
10 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 139.00000000 nM
1 activity record(s) imported
InChIKey
LQGAWYMZNALSQI-PHIMTYICSA-N
SMILES
Nc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1
Aliases
BDBM50546186 (preferred) 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine (source_name) BDBM50546186 (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:BDBM50546186 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546186 Open - 10.1021/acsmedchemlett.9b00333 PMID: 31620236
PubChem CID162654812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060104/BDB060104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060104/BDB060104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060104/BDB060104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060104/BDB060104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060104/BDB060104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50546186 IC50 139 nM Moderate DOI: 10.1021/acsmedchemlett.9b00333
PMID: 31620236 		1