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BDBM50505429

E3L058196
Internal ID: BDB058196
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058196/BDB058196.sdf
Basic Properties
Compound ID
E3L058196
Internal ID
BDB058196
Molecular formula
C20H23F3N6O
Molecular weight
420.439000
Exact mass
420.188544
XLogP
2.8912
TPSA
80.4000
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 1239.00000000 nM
1 activity record(s) imported
InChIKey
ROQYXPYWCLAQKK-GFCCVEGCSA-N
SMILES
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@@H]2C3)cn1
Aliases
BDBM50505429 (preferred) 5-[(5aR)-4-morpholin-4-yl-5,5a,6,7,8,9-hexahydropyrimido[5,4-b]indolizin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (source_name) BDBM50505429 (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:BDBM50505429 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505429 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID155518418 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)N2CCCC[C@@H]2C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058196/BDB058196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058196/BDB058196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058196/BDB058196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058196/BDB058196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058196/BDB058196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50505429 IC50 1239 nM Low DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1