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BDBM50562006

E3L060622
Internal ID: BDB060622
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB060622/BDB060622.sdf
Basic Properties
Compound ID
E3L060622
Internal ID
BDB060622
Molecular formula
C20H24F2N6O2
Molecular weight
418.448000
Exact mass
418.192880
XLogP
2.0448
TPSA
89.6300
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
NFISZJMWQXGLIR-VXGBXAGGSA-N
SMILES
C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc2c1C[C@@H]1COCCN21
Aliases
BDBM50562006 (preferred) 4-(difluoromethyl)-5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]pyridin-2-amine (source_name) BDBM50562006 (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:BDBM50562006 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562006 Open - 10.1039/d0md00408a PMID: 34041490
PubChem CID162645758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc2c1C[C@@H]1COCCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060622/BDB060622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060622/BDB060622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060622/BDB060622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060622/BDB060622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060622/BDB060622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50562006 IC50 67 nM High DOI: 10.1039/d0md00408a
PMID: 34041490 		1