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BDBM50562009

E3L060625
Internal ID: BDB060625
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB060625/BDB060625.sdf
Basic Properties
Compound ID
E3L060625
Internal ID
BDB060625
Molecular formula
C19H22F3N7O2
Molecular weight
437.426000
Exact mass
437.178708
XLogP
1.5210
TPSA
102.5200
HBA / HBD
9 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 694.00000000 nM
1 activity record(s) imported
InChIKey
GBPUNAJUBCBVCM-GHMZBOCLSA-N
SMILES
C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
Aliases
BDBM50562009 (preferred) 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]-4-(trifluoromethyl)pyrimidin-2-amine (source_name) BDBM50562009 (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:BDBM50562009 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562009 Open - 10.1039/d0md00408a PMID: 34041490
PubChem CID162648518 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)F)nc2c1C[C@@H]1COCCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060625/BDB060625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060625/BDB060625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060625/BDB060625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060625/BDB060625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060625/BDB060625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50562009 IC50 694 nM Moderate DOI: 10.1039/d0md00408a
PMID: 34041490 		1