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BDBM50546184

E3L060102
Internal ID: BDB060102
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB060102/BDB060102.sdf
Basic Properties
Compound ID
E3L060102
Internal ID
BDB060102
Molecular formula
C17H22F2N8O2
Molecular weight
408.413000
Exact mass
408.183378
XLogP
0.9101
TPSA
115.4100
HBA / HBD
10 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 116.00000000 nM
1 activity record(s) imported
InChIKey
BSJSHEXWIGDLOO-SNVBAGLBSA-N
SMILES
C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
Aliases
BDBM50546184 (preferred) 4-(difluoromethyl)-5-[4-[(3R)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (source_name) BDBM50546184 (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:BDBM50546184 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546184 Open - 10.1021/acsmedchemlett.9b00333 PMID: 31620236
PubChem CID146346677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060102/BDB060102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060102/BDB060102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060102/BDB060102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060102/BDB060102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060102/BDB060102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50546184 IC50 116 nM Moderate DOI: 10.1021/acsmedchemlett.9b00333
PMID: 31620236 		1