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BDBM50505412

E3L058179
Internal ID: BDB058179
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058179/BDB058179.sdf
Basic Properties
Compound ID
E3L058179
Internal ID
BDB058179
Molecular formula
C21H29N7O4
Molecular weight
443.508000
Exact mass
443.228102
XLogP
0.7936
TPSA
120.9800
HBA / HBD
11 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 377.00000000 nM
1 activity record(s) imported
InChIKey
UHRJFNHRWLOREP-CHWSQXEVSA-N
SMILES
COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
Aliases
BDBM50505412 (preferred) 4-(dimethoxymethyl)-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]pyrimidin-2-amine (source_name) BDBM50505412 (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:BDBM50505412 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505412 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID155541206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058179/BDB058179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058179/BDB058179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058179/BDB058179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058179/BDB058179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058179/BDB058179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50505412 IC50 377 nM Moderate DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1