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BDBM50606705

E3L062812
Internal ID: BDB062812
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062812/BDB062812.sdf
Basic Properties
Compound ID
E3L062812
Internal ID
BDB062812
Molecular formula
C21H29F2N7O2
Molecular weight
449.506000
Exact mass
449.235080
XLogP
2.6838
TPSA
102.5200
HBA / HBD
9 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
BFWNUTHNJXXPSV-UHFFFAOYSA-N
SMILES
CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
Aliases
BDBM50606705 (preferred) 5-[4,6-Bis(3,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (source_name) BDBM50606705 (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:BDBM50606705 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606705 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID121334416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062812/BDB062812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062812/BDB062812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062812/BDB062812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062812/BDB062812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062812/BDB062812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606705 IC50 47 nM High DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1