< Back to small molecule database

BDBM228130

E3L011105
Internal ID: BDB011105
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB011105/BDB011105.sdf
Basic Properties
Compound ID
E3L011105
Internal ID
BDB011105
Molecular formula
C19H21F3N6O2
Molecular weight
422.411000
Exact mass
422.167809
XLogP
1.7375
TPSA
89.6300
HBA / HBD
8 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 524.00000000 nM
1 activity record(s) imported
InChIKey
VEUJAZRDHNBJQE-LLVKDONJSA-N
SMILES
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
Aliases
BDBM228130 (preferred) (R)-5-(4-morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (source_name) BDBM228130 (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:BDBM228130 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228130 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID118000135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011105/BDB011105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011105/BDB011105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011105/BDB011105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011105/BDB011105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011105/BDB011105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM228130 IC50 524 nM Moderate DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1