< Back to small molecule database

BDBM228156

E3L011109
Internal ID: BDB011109
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB011109/BDB011109.sdf
Basic Properties
Compound ID
E3L011109
Internal ID
BDB011109
Molecular formula
C17H21N7O2
Molecular weight
355.402000
Exact mass
355.175673
XLogP
0.1137
TPSA
102.5200
HBA / HBD
9 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 574.00000000 nM
1 activity record(s) imported
InChIKey
KDKHUZABTIJMDY-GFCCVEGCSA-N
SMILES
Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
Aliases
BDBM228156 (preferred) (R)-5-(2-Morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-4-yl)pyrimidin-2-amine (source_name) BDBM228156 (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:BDBM228156 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228156 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID118000151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011109/BDB011109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011109/BDB011109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011109/BDB011109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011109/BDB011109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011109/BDB011109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM228156 IC50 574 nM Moderate DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1